1-(6-ethyl-2-hydroxyoct-4-en-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol

C20H34O2 — CID 56988615

IUPAC1-(6-ethyl-2-hydroxyoct-4-en-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
SMILESCCC(C=CCC(C)(O)C1=CCC2C(O)CCCC12C)CC
InChIInChI=1S/C20H34O2/c1-5-15(6-2)9-7-14-20(4,22)18-12-11-16-17(21)10-8-13-19(16,18)3/h7,9,12,15-17,21-22H,5-6,8,10-11,13-14H2,1-4H3
InChIKeyQEBLKVVNJFKWJQ-UHFFFAOYSA-N
MW306.49 g/mol
LogP4.62
Rot. Bonds6

About 1-(6-ethyl-2-hydroxyoct-4-en-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol

1-(6-ethyl-2-hydroxyoct-4-en-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol (PubChem CID 56988615) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is 1-(6-ethyl-2-hydroxyoct-4-en-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol.

Molecular Properties

Compound Name1-(6-ethyl-2-hydroxyoct-4-en-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
PubChem CID56988615
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name1-(6-ethyl-2-hydroxyoct-4-en-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
SMILESCCC(C=CCC(C)(O)C1=CCC2C(O)CCCC12C)CC
InChIInChI=1S/C20H34O2/c1-5-15(6-2)9-7-14-20(4,22)18-12-11-16-17(21)10-8-13-19(16,18)3/h7,9,12,15-17,21-22H,5-6,8,10-11,13-14H2,1-4H3
InChIKeyQEBLKVVNJFKWJQ-UHFFFAOYSA-N
XLogP4.62
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.49
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(6-ethyl-2-hydroxyoct-4-en-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol with MolForge

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Related Compounds

(2S)-2-[(3aR,4S,7aS)-4-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]butanal
CID 88923566
(4S,7aS)-1-[1-[(Z)-4-hydroxy-4-methylpent-2-enyl]cyclopropyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 58828479
(4S,7aS)-1-[1-(2-hydroxy-2-methylpropyl)cyclopropyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 71053122
(3aR,4S,7aS)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 100993420
1-[(1S)-1-(2-ethyl-2-hydroxybutyl)sulfanylethyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 143287001
(3aR,4S,7aS)-1-[(2S)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 59910670
(3aR,4S,7aS)-1-[(2R)-6-ethyl-6-hydroxyoct-4-yn-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 57052584
1-(1-hydroxypropan-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 18736936
(3S)-3-[(4S,7aS)-4-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]butanal
CID 89258183
(3aR,4S,7aR)-7a-methyl-1-[1-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 90986213
(3aR,4S,7aS)-1-[1-(4-hydroxy-4-methylpenta-1,2-dienyl)cyclopropyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 143095760
(3aR,4S,7aS)-1-[(2S)-1-(2,2-dimethylpropoxy)propan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 70880079

Frequently Asked Questions

What is the IUPAC name of 1-(6-ethyl-2-hydroxyoct-4-en-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol?
The IUPAC name of 1-(6-ethyl-2-hydroxyoct-4-en-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol (CID 56988615) is 1-(6-ethyl-2-hydroxyoct-4-en-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol.
What is the SMILES notation for 1-(6-ethyl-2-hydroxyoct-4-en-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol?
The canonical SMILES for 1-(6-ethyl-2-hydroxyoct-4-en-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol is CCC(C=CCC(C)(O)C1=CCC2C(O)CCCC12C)CC.
What is the InChIKey of 1-(6-ethyl-2-hydroxyoct-4-en-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol?
The InChIKey is QEBLKVVNJFKWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O2/c1-5-15(6-2)9-7-14-20(4,22)18-12-11-16-17(21)10-8-13-19(16,18)3/h7,9,12,15-17,21-22H,5-6,8,10-11,13-14H2,1-4H3.
What are the key properties of 1-(6-ethyl-2-hydroxyoct-4-en-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol?
1-(6-ethyl-2-hydroxyoct-4-en-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol has a molecular weight of 306.49 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-ethyl-2-hydroxyoct-4-en-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol is sourced from PubChem (CID 56988615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).