1-(5,9a-dimethyl-7-propan-2-yl-1,2,3,3a,4,6a,7,8,9,9b-decahydrocyclopenta[e]azulen-3-yl)ethanone

C20H32O — CID 85086567

IUPAC1-(5,9a-dimethyl-7-propan-2-yl-1,2,3,3a,4,6a,7,8,9,9b-decahydrocyclopenta[e]azulen-3-yl)ethanone
SMILESCC(=O)C1CCC2C1CC(C)=CC1C(C(C)C)CCC12C
InChIInChI=1S/C20H32O/c1-12(2)15-8-9-20(5)18-7-6-16(14(4)21)17(18)10-13(3)11-19(15)20/h11-12,15-19H,6-10H2,1-5H3
InChIKeyOAAVQRCGIFIQFT-UHFFFAOYSA-N
MW288.48 g/mol
LogP5.26
Rot. Bonds2

About 1-(5,9a-dimethyl-7-propan-2-yl-1,2,3,3a,4,6a,7,8,9,9b-decahydrocyclopenta[e]azulen-3-yl)ethanone

1-(5,9a-dimethyl-7-propan-2-yl-1,2,3,3a,4,6a,7,8,9,9b-decahydrocyclopenta[e]azulen-3-yl)ethanone (PubChem CID 85086567) has the molecular formula C20H32O and a molecular weight of 288.48 g/mol. Its IUPAC name is 1-(5,9a-dimethyl-7-propan-2-yl-1,2,3,3a,4,6a,7,8,9,9b-decahydrocyclopenta[e]azulen-3-yl)ethanone.

Molecular Properties

Compound Name1-(5,9a-dimethyl-7-propan-2-yl-1,2,3,3a,4,6a,7,8,9,9b-decahydrocyclopenta[e]azulen-3-yl)ethanone
PubChem CID85086567
Molecular FormulaC20H32O
Molecular Weight288.48 g/mol
Exact Mass288.25
IUPAC Name1-(5,9a-dimethyl-7-propan-2-yl-1,2,3,3a,4,6a,7,8,9,9b-decahydrocyclopenta[e]azulen-3-yl)ethanone
SMILESCC(=O)C1CCC2C1CC(C)=CC1C(C(C)C)CCC12C
InChIInChI=1S/C20H32O/c1-12(2)15-8-9-20(5)18-7-6-16(14(4)21)17(18)10-13(3)11-19(15)20/h11-12,15-19H,6-10H2,1-5H3
InChIKeyOAAVQRCGIFIQFT-UHFFFAOYSA-N
XLogP5.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.48
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(5,9a-dimethyl-7-propan-2-yl-1,2,3,3a,4,6a,7,8,9,9b-decahydrocyclopenta[e]azulen-3-yl)ethanone with MolForge

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Related Compounds

Acetylcedrene
CID 16220111
Ethanone, 1-(2,3,4,7,8,8a-hexahydro-3,6,8,8-tetramethyl-1H-3a,7-methanoazulen-5-yl)-
CID 107065
(1S,7S,8Z,11R,12S)-1,4,8-trimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-3,8-dien-5-one
CID 15377906
1-(3,3-Dimethylbicyclo(2.2.1)hept-5-en-2-yl)ethan-1-one
CID 162511
Cedrenone
CID 13335685
Albaflavenone
CID 25137938
Hypoestenone
CID 10424900
(1Z,3R,6S,7R,9Z)-3,10,14-trimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,9-dien-4-one
CID 155545803
(1R,3S,6S,7R,9Z,11R)-3,10-dimethyl-14-methylidene-6-propan-2-yltricyclo[9.3.0.03,7]tetradec-9-en-4-one
CID 155561752
(1R,3E,7E,11S,12R)-Dolabella-3,7,18-Trien-9-One
CID 49831551
(1R,3aR,8aR)-1-[(1R)-1,5-dimethyl-3-oxo-hex-4-enyl]-3a,6-dimethyl-1,2,3,7,8,8a-hexahydroazulen-4-one
CID 13943700
(1R,3aR,8aR)-8a-methyl-1-propan-2-yl-1,2,3,3a,7,8-hexahydroazulen-6-one
CID 60154793

Frequently Asked Questions

What is the IUPAC name of 1-(5,9a-dimethyl-7-propan-2-yl-1,2,3,3a,4,6a,7,8,9,9b-decahydrocyclopenta[e]azulen-3-yl)ethanone?
The IUPAC name of 1-(5,9a-dimethyl-7-propan-2-yl-1,2,3,3a,4,6a,7,8,9,9b-decahydrocyclopenta[e]azulen-3-yl)ethanone (CID 85086567) is 1-(5,9a-dimethyl-7-propan-2-yl-1,2,3,3a,4,6a,7,8,9,9b-decahydrocyclopenta[e]azulen-3-yl)ethanone.
What is the SMILES notation for 1-(5,9a-dimethyl-7-propan-2-yl-1,2,3,3a,4,6a,7,8,9,9b-decahydrocyclopenta[e]azulen-3-yl)ethanone?
The canonical SMILES for 1-(5,9a-dimethyl-7-propan-2-yl-1,2,3,3a,4,6a,7,8,9,9b-decahydrocyclopenta[e]azulen-3-yl)ethanone is CC(=O)C1CCC2C1CC(C)=CC1C(C(C)C)CCC12C.
What is the InChIKey of 1-(5,9a-dimethyl-7-propan-2-yl-1,2,3,3a,4,6a,7,8,9,9b-decahydrocyclopenta[e]azulen-3-yl)ethanone?
The InChIKey is OAAVQRCGIFIQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O/c1-12(2)15-8-9-20(5)18-7-6-16(14(4)21)17(18)10-13(3)11-19(15)20/h11-12,15-19H,6-10H2,1-5H3.
What are the key properties of 1-(5,9a-dimethyl-7-propan-2-yl-1,2,3,3a,4,6a,7,8,9,9b-decahydrocyclopenta[e]azulen-3-yl)ethanone?
1-(5,9a-dimethyl-7-propan-2-yl-1,2,3,3a,4,6a,7,8,9,9b-decahydrocyclopenta[e]azulen-3-yl)ethanone has a molecular weight of 288.48 g/mol, XLogP of 5.26, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,9a-dimethyl-7-propan-2-yl-1,2,3,3a,4,6a,7,8,9,9b-decahydrocyclopenta[e]azulen-3-yl)ethanone is sourced from PubChem (CID 85086567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).