5-[(2Z)-2-ethylidene-4-hydroxy-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one

C19H30O2 — CID 154694766

IUPAC5-[(2Z)-2-ethylidene-4-hydroxy-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
SMILESC/C=C1/CC(O)CCC1(C)C1CCC2(C)C(=O)CCC2C1
InChIInChI=1S/C19H30O2/c1-4-13-12-16(20)8-10-18(13,2)15-7-9-19(3)14(11-15)5-6-17(19)21/h4,14-16,20H,5-12H2,1-3H3/b13-4-
InChIKeyOPFJIEDZIUVPTP-PQMHYQBVSA-N
MW290.45 g/mol
LogP4.27
Rot. Bonds1

About 5-[(2Z)-2-ethylidene-4-hydroxy-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one

5-[(2Z)-2-ethylidene-4-hydroxy-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one (PubChem CID 154694766) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is 5-[(2Z)-2-ethylidene-4-hydroxy-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one.

Molecular Properties

Compound Name5-[(2Z)-2-ethylidene-4-hydroxy-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
PubChem CID154694766
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Name5-[(2Z)-2-ethylidene-4-hydroxy-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
SMILESC/C=C1/CC(O)CCC1(C)C1CCC2(C)C(=O)CCC2C1
InChIInChI=1S/C19H30O2/c1-4-13-12-16(20)8-10-18(13,2)15-7-9-19(3)14(11-15)5-6-17(19)21/h4,14-16,20H,5-12H2,1-3H3/b13-4-
InChIKeyOPFJIEDZIUVPTP-PQMHYQBVSA-N
XLogP4.27
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 70801793
5,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
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6a-methyl-2,3,3a,4,5,6-hexahydropentalen-1-one
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(3S,8S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
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sodium;(3S,5R,8R,9R,10S,13S,14S)-17-ethylidene-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;hydride;(3S,5R,8R,9R,10S,13S,14S)-3-hydroxy-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 161209856
(3S,6aR,7aS,10aS,11aR,11bR)-3-hydroxy-7a-methyl-2,3,4,4a,5,6,6a,7,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthren-8-one
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sodium;hydride;(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one;sulfuric acid
CID 173013746
3a-methyl-1,2,3,5,6,7,8,8a-octahydroazulen-4-one
CID 557031
(3R,5R,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 7056472
(9S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 163897462

Frequently Asked Questions

What is the IUPAC name of 5-[(2Z)-2-ethylidene-4-hydroxy-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one?
The IUPAC name of 5-[(2Z)-2-ethylidene-4-hydroxy-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one (CID 154694766) is 5-[(2Z)-2-ethylidene-4-hydroxy-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one.
What is the SMILES notation for 5-[(2Z)-2-ethylidene-4-hydroxy-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one?
The canonical SMILES for 5-[(2Z)-2-ethylidene-4-hydroxy-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one is C/C=C1/CC(O)CCC1(C)C1CCC2(C)C(=O)CCC2C1.
What is the InChIKey of 5-[(2Z)-2-ethylidene-4-hydroxy-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one?
The InChIKey is OPFJIEDZIUVPTP-PQMHYQBVSA-N. The full InChI is InChI=1S/C19H30O2/c1-4-13-12-16(20)8-10-18(13,2)15-7-9-19(3)14(11-15)5-6-17(19)21/h4,14-16,20H,5-12H2,1-3H3/b13-4-.
What are the key properties of 5-[(2Z)-2-ethylidene-4-hydroxy-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one?
5-[(2Z)-2-ethylidene-4-hydroxy-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one has a molecular weight of 290.45 g/mol, XLogP of 4.27, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2Z)-2-ethylidene-4-hydroxy-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one is sourced from PubChem (CID 154694766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).