3a,6,10-trimethyl-1-propan-2-ylidene-3,7,8,11,12,12a-hexahydro-2H-cyclopenta[11]annulen-4-one

C20H30O — CID 85100807

IUPAC3a,6,10-trimethyl-1-propan-2-ylidene-3,7,8,11,12,12a-hexahydro-2H-cyclopenta[11]annulen-4-one
SMILESCC1=CC(=O)C2(C)CCC(=C(C)C)C2CCC(C)=CCC1
InChIInChI=1S/C20H30O/c1-14(2)17-11-12-20(5)18(17)10-9-15(3)7-6-8-16(4)13-19(20)21/h7,13,18H,6,8-12H2,1-5H3
InChIKeyUPOREMYWIBIKTQ-UHFFFAOYSA-N
MW286.46 g/mol
LogP5.77
Rot. Bonds

About 3a,6,10-trimethyl-1-propan-2-ylidene-3,7,8,11,12,12a-hexahydro-2H-cyclopenta[11]annulen-4-one

3a,6,10-trimethyl-1-propan-2-ylidene-3,7,8,11,12,12a-hexahydro-2H-cyclopenta[11]annulen-4-one (PubChem CID 85100807) has the molecular formula C20H30O and a molecular weight of 286.46 g/mol. Its IUPAC name is 3a,6,10-trimethyl-1-propan-2-ylidene-3,7,8,11,12,12a-hexahydro-2H-cyclopenta[11]annulen-4-one.

Molecular Properties

Compound Name3a,6,10-trimethyl-1-propan-2-ylidene-3,7,8,11,12,12a-hexahydro-2H-cyclopenta[11]annulen-4-one
PubChem CID85100807
Molecular FormulaC20H30O
Molecular Weight286.46 g/mol
Exact Mass286.23
IUPAC Name3a,6,10-trimethyl-1-propan-2-ylidene-3,7,8,11,12,12a-hexahydro-2H-cyclopenta[11]annulen-4-one
SMILESCC1=CC(=O)C2(C)CCC(=C(C)C)C2CCC(C)=CCC1
InChIInChI=1S/C20H30O/c1-14(2)17-11-12-20(5)18(17)10-9-15(3)7-6-8-16(4)13-19(20)21/h7,13,18H,6,8-12H2,1-5H3
InChIKeyUPOREMYWIBIKTQ-UHFFFAOYSA-N
XLogP5.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.46
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3aR,5E,9E,12aS)-3a,6,10-trimethyl-1-propan-2-yl-4,7,8,11,12,12a-hexahydrocyclopenta[11]annulen-3-one
CID 162983817
(5Z,9Z)-3a,6,10-trimethyl-1-propan-2-ylidene-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulen-2-one
CID 6518491
2,4a,7-trimethyl-2-(4-methyl-3-oxopentyl)-4,8,9,9a-tetrahydro-3H-benzo[7]annulene-1,5-dione
CID 163159842
(1R,2R,5E,7E,11E)-2,8,12-trimethyl-5-prop-1-en-2-ylcyclotetradeca-5,7,11-triene-1,2-diol
CID 162859967
(1R,3aS,9S)-1,9-dihydroxy-3a,6-dimethyl-1-propan-2-yl-2,3,7,8,9,9a-hexahydrocyclopenta[8]annulen-4-one
CID 162817009
(1E,5E)-1,5,9-trimethylcyclododeca-1,5,9-triene
CID 139597866
6,10,10-trimethylbicyclo[7.2.0]undec-5-en-2-one
CID 4033896
(1R,4E,8E,12S,13S,16S)-12-hydroxy-4,8,12,16-tetramethyl-14-oxabicyclo[11.3.1]heptadeca-4,8-dien-15-one
CID 155553236
(1S,2E,6E)-3,7,11,11-tetramethylbicyclo[8.1.0]undeca-2,6-diene
CID 164666823
(1R,4Z,8Z,12R,14R)-1,5,9-trimethyl-12-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8-dien-3-one
CID 25058098
(1R,11R,12R)-4,8,12,15,15-pentamethylbicyclo[9.3.1]pentadeca-3,7-dien-12-ol
CID 91458889
(4S,7E,11E,15E)-19-hydroxy-3,3,7,11,15-pentamethyl-2-oxatricyclo[16.3.1.04,21]docosa-1(21),7,11,15,18-pentaene-20,22-dione
CID 101286250

Frequently Asked Questions

What is the IUPAC name of 3a,6,10-trimethyl-1-propan-2-ylidene-3,7,8,11,12,12a-hexahydro-2H-cyclopenta[11]annulen-4-one?
The IUPAC name of 3a,6,10-trimethyl-1-propan-2-ylidene-3,7,8,11,12,12a-hexahydro-2H-cyclopenta[11]annulen-4-one (CID 85100807) is 3a,6,10-trimethyl-1-propan-2-ylidene-3,7,8,11,12,12a-hexahydro-2H-cyclopenta[11]annulen-4-one.
What is the SMILES notation for 3a,6,10-trimethyl-1-propan-2-ylidene-3,7,8,11,12,12a-hexahydro-2H-cyclopenta[11]annulen-4-one?
The canonical SMILES for 3a,6,10-trimethyl-1-propan-2-ylidene-3,7,8,11,12,12a-hexahydro-2H-cyclopenta[11]annulen-4-one is CC1=CC(=O)C2(C)CCC(=C(C)C)C2CCC(C)=CCC1.
What is the InChIKey of 3a,6,10-trimethyl-1-propan-2-ylidene-3,7,8,11,12,12a-hexahydro-2H-cyclopenta[11]annulen-4-one?
The InChIKey is UPOREMYWIBIKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O/c1-14(2)17-11-12-20(5)18(17)10-9-15(3)7-6-8-16(4)13-19(20)21/h7,13,18H,6,8-12H2,1-5H3.
What are the key properties of 3a,6,10-trimethyl-1-propan-2-ylidene-3,7,8,11,12,12a-hexahydro-2H-cyclopenta[11]annulen-4-one?
3a,6,10-trimethyl-1-propan-2-ylidene-3,7,8,11,12,12a-hexahydro-2H-cyclopenta[11]annulen-4-one has a molecular weight of 286.46 g/mol, XLogP of 5.77, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,6,10-trimethyl-1-propan-2-ylidene-3,7,8,11,12,12a-hexahydro-2H-cyclopenta[11]annulen-4-one is sourced from PubChem (CID 85100807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).