2-(3a,6-dimethyl-2,3,4,7,8,8a-hexahydro-1H-azulen-1-yl)-6-methylhept-5-en-2-ol

C20H34O — CID 14193944

IUPAC2-(3a,6-dimethyl-2,3,4,7,8,8a-hexahydro-1H-azulen-1-yl)-6-methylhept-5-en-2-ol
SMILESCC(C)=CCCC(C)(O)C1CCC2(C)CC=C(C)CCC12
InChIInChI=1S/C20H34O/c1-15(2)7-6-12-20(5,21)18-11-14-19(4)13-10-16(3)8-9-17(18)19/h7,10,17-18,21H,6,8-9,11-14H2,1-5H3
InChIKeyRPJOZIRKJMLTLU-UHFFFAOYSA-N
MW290.49 g/mol
LogP5.65
Rot. Bonds4

About 2-(3a,6-dimethyl-2,3,4,7,8,8a-hexahydro-1H-azulen-1-yl)-6-methylhept-5-en-2-ol

2-(3a,6-dimethyl-2,3,4,7,8,8a-hexahydro-1H-azulen-1-yl)-6-methylhept-5-en-2-ol (PubChem CID 14193944) has the molecular formula C20H34O and a molecular weight of 290.49 g/mol. Its IUPAC name is 2-(3a,6-dimethyl-2,3,4,7,8,8a-hexahydro-1H-azulen-1-yl)-6-methylhept-5-en-2-ol.

Molecular Properties

Compound Name2-(3a,6-dimethyl-2,3,4,7,8,8a-hexahydro-1H-azulen-1-yl)-6-methylhept-5-en-2-ol
PubChem CID14193944
Molecular FormulaC20H34O
Molecular Weight290.49 g/mol
Exact Mass290.26
IUPAC Name2-(3a,6-dimethyl-2,3,4,7,8,8a-hexahydro-1H-azulen-1-yl)-6-methylhept-5-en-2-ol
SMILESCC(C)=CCCC(C)(O)C1CCC2(C)CC=C(C)CCC12
InChIInChI=1S/C20H34O/c1-15(2)7-6-12-20(5,21)18-11-14-19(4)13-10-16(3)8-9-17(18)19/h7,10,17-18,21H,6,8-9,11-14H2,1-5H3
InChIKeyRPJOZIRKJMLTLU-UHFFFAOYSA-N
XLogP5.65
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.49
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(1S)-1,4-dimethylcyclohex-3-en-1-yl]-6-methylhept-5-en-2-ol
CID 135296629
(1S,2E,6E,10R)-10-(2-hydroxy-6-methylhept-5-en-2-yl)-3,7-dimethylcyclodeca-2,6-dien-1-ol
CID 162890541
[(2R)-2-[(1R)-1,4-dimethylcyclohex-3-en-1-yl]-6-methylhept-5-en-2-yl]azanium chloride
CID 171118726
(8R,10R,14R,17S)-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 159797203
1-[(1S,3aS,8aR)-3a,6-dimethyl-2,3,4,7,8,8a-hexahydro-1H-azulen-1-yl]ethanone
CID 11805884
(1R,3aR,5R,9aS)-5-hydroxy-1-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3a-methyl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one
CID 162883732
(2R)-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-amine
CID 14658574
6-methyl-2-(4-methylcyclohex-3-en-1-yl)hept-5-en-2-ol
CID 123719125
[(2R)-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl] formate
CID 87471905
3,7-dimethylocta-1,6-dien-3-yl acetate;2-(4-methylcyclohex-3-en-1-yl)propan-2-yl acetate
CID 174813081
(3S,6S,8R,9S,10R,12R,13R,14R,17S)-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,10,14-tetramethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,12-triol
CID 154776098
[6,10-dimethyl-2-(4-methylcyclohex-3-en-1-yl)undeca-5,9-dien-2-yl]-methylazanide
CID 163157332

Frequently Asked Questions

What is the IUPAC name of 2-(3a,6-dimethyl-2,3,4,7,8,8a-hexahydro-1H-azulen-1-yl)-6-methylhept-5-en-2-ol?
The IUPAC name of 2-(3a,6-dimethyl-2,3,4,7,8,8a-hexahydro-1H-azulen-1-yl)-6-methylhept-5-en-2-ol (CID 14193944) is 2-(3a,6-dimethyl-2,3,4,7,8,8a-hexahydro-1H-azulen-1-yl)-6-methylhept-5-en-2-ol.
What is the SMILES notation for 2-(3a,6-dimethyl-2,3,4,7,8,8a-hexahydro-1H-azulen-1-yl)-6-methylhept-5-en-2-ol?
The canonical SMILES for 2-(3a,6-dimethyl-2,3,4,7,8,8a-hexahydro-1H-azulen-1-yl)-6-methylhept-5-en-2-ol is CC(C)=CCCC(C)(O)C1CCC2(C)CC=C(C)CCC12.
What is the InChIKey of 2-(3a,6-dimethyl-2,3,4,7,8,8a-hexahydro-1H-azulen-1-yl)-6-methylhept-5-en-2-ol?
The InChIKey is RPJOZIRKJMLTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O/c1-15(2)7-6-12-20(5,21)18-11-14-19(4)13-10-16(3)8-9-17(18)19/h7,10,17-18,21H,6,8-9,11-14H2,1-5H3.
What are the key properties of 2-(3a,6-dimethyl-2,3,4,7,8,8a-hexahydro-1H-azulen-1-yl)-6-methylhept-5-en-2-ol?
2-(3a,6-dimethyl-2,3,4,7,8,8a-hexahydro-1H-azulen-1-yl)-6-methylhept-5-en-2-ol has a molecular weight of 290.49 g/mol, XLogP of 5.65, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3a,6-dimethyl-2,3,4,7,8,8a-hexahydro-1H-azulen-1-yl)-6-methylhept-5-en-2-ol is sourced from PubChem (CID 14193944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).