Responsive image

Common name


carvone

Formula


C10H14O

CAS


99-49-0

IUPAC name


2-methyl-5-(1-methylethenyl)-2-cyclohexen-1-one

SMILES


C=C(C)C1CC=C(C)C(=O)C1

INCHI


InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3

Physicochemical Properties

Molecular weight:

150.104

Molar refractivity:

46.593

Num. bonds:

11

Num. double bonds:

3

Num. triple bonds:

0

Num. heavy atoms:

11

Num. nitrogen atom:

0

Num. oxygen atoms:

1

Num. sulphur atoms :

0

Num. P atoms:

0

Num. halogen atoms:

0

Num. H-bond acc:

1

Num. H-bond donors:

0

Complexity of system:

11.01

Lipophilicity

ALogP:

1.595

MLogP:

2.45

XLogP:

1.756

Water Solubility

CLogS:

-2.158

Geometric

PPSA-1:

333.663

PNSA-1:

140.015

RPCS:

0.751

RNCS:

17.514

THSA:

433.324

TPSA:

44.114

RHSA:

0.915

RPSA:

0.085

Electrostatic

RPCG:

0.234

RNCG:

0.434

Flexibility

Num. Rot. bonds: 1

1

Frac. of Rot. bonds:

0.091

AgroPAD

Photostability

Num. arom. bonds:

0

Num. arom. atoms:

0

Num. arom. rings:

0

Num. rings:

1

Topological

topoRadius:

3

topoDiameter:

6

TopoPSA:

17.07
Responsive image

Fungicide-likeness scores


The higher the score, the better the fungicide-likeness

RDL:

2.74

QEF:

0.74

Gau:

6.52887