6-(4a,5,8a-trimethyl-2-methylidene-3,4,5,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylhex-1-en-3-ol

C21H36O — CID 163107799

IUPAC6-(4a,5,8a-trimethyl-2-methylidene-3,4,5,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylhex-1-en-3-ol
SMILESC=CC(C)(O)CCCC1C(=C)CCC2(C)C(C)CCCC12C
InChIInChI=1S/C21H36O/c1-7-19(4,22)13-9-11-18-16(2)12-15-20(5)17(3)10-8-14-21(18,20)6/h7,17-18,22H,1-2,8-15H2,3-6H3
InChIKeyCDHMOHBZYOOELP-UHFFFAOYSA-N
MW304.52 g/mol
LogP5.89
Rot. Bonds5

About 6-(4a,5,8a-trimethyl-2-methylidene-3,4,5,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylhex-1-en-3-ol

6-(4a,5,8a-trimethyl-2-methylidene-3,4,5,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylhex-1-en-3-ol (PubChem CID 163107799) has the molecular formula C21H36O and a molecular weight of 304.52 g/mol. Its IUPAC name is 6-(4a,5,8a-trimethyl-2-methylidene-3,4,5,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylhex-1-en-3-ol.

Molecular Properties

Compound Name6-(4a,5,8a-trimethyl-2-methylidene-3,4,5,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylhex-1-en-3-ol
PubChem CID163107799
Molecular FormulaC21H36O
Molecular Weight304.52 g/mol
Exact Mass304.28
IUPAC Name6-(4a,5,8a-trimethyl-2-methylidene-3,4,5,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylhex-1-en-3-ol
SMILESC=CC(C)(O)CCCC1C(=C)CCC2(C)C(C)CCCC12C
InChIInChI=1S/C21H36O/c1-7-19(4,22)13-9-11-18-16(2)12-15-20(5)17(3)10-8-14-21(18,20)6/h7,17-18,22H,1-2,8-15H2,3-6H3
InChIKeyCDHMOHBZYOOELP-UHFFFAOYSA-N
XLogP5.89
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.52
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4a,5,8a-trimethyl-2-methylidene-3,4,5,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylhex-1-en-3-ol?
The IUPAC name of 6-(4a,5,8a-trimethyl-2-methylidene-3,4,5,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylhex-1-en-3-ol (CID 163107799) is 6-(4a,5,8a-trimethyl-2-methylidene-3,4,5,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylhex-1-en-3-ol.
What is the SMILES notation for 6-(4a,5,8a-trimethyl-2-methylidene-3,4,5,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylhex-1-en-3-ol?
The canonical SMILES for 6-(4a,5,8a-trimethyl-2-methylidene-3,4,5,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylhex-1-en-3-ol is C=CC(C)(O)CCCC1C(=C)CCC2(C)C(C)CCCC12C.
What is the InChIKey of 6-(4a,5,8a-trimethyl-2-methylidene-3,4,5,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylhex-1-en-3-ol?
The InChIKey is CDHMOHBZYOOELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O/c1-7-19(4,22)13-9-11-18-16(2)12-15-20(5)17(3)10-8-14-21(18,20)6/h7,17-18,22H,1-2,8-15H2,3-6H3.
What are the key properties of 6-(4a,5,8a-trimethyl-2-methylidene-3,4,5,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylhex-1-en-3-ol?
6-(4a,5,8a-trimethyl-2-methylidene-3,4,5,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylhex-1-en-3-ol has a molecular weight of 304.52 g/mol, XLogP of 5.89, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4a,5,8a-trimethyl-2-methylidene-3,4,5,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylhex-1-en-3-ol is sourced from PubChem (CID 163107799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).