1-(2,8-dimethyl-4H-chromen-6-yl)-3,8,12-trimethyltrideca-7,11-dien-3-ol

C27H40O2 — CID 162951969

IUPAC1-(2,8-dimethyl-4H-chromen-6-yl)-3,8,12-trimethyltrideca-7,11-dien-3-ol
SMILESCC(C)=CCCC(C)=CCCCC(C)(O)CCc1cc(C)c2c(c1)CC=C(C)O2
InChIInChI=1S/C27H40O2/c1-20(2)10-9-12-21(3)11-7-8-16-27(6,28)17-15-24-18-22(4)26-25(19-24)14-13-23(5)29-26/h10-11,13,18-19,28H,7-9,12,14-17H2,1-6H3
InChIKeyFIFQIKZAAHTCIQ-UHFFFAOYSA-N
MW396.62 g/mol
LogP7.38
Rot. Bonds10

About 1-(2,8-dimethyl-4H-chromen-6-yl)-3,8,12-trimethyltrideca-7,11-dien-3-ol

1-(2,8-dimethyl-4H-chromen-6-yl)-3,8,12-trimethyltrideca-7,11-dien-3-ol (PubChem CID 162951969) has the molecular formula C27H40O2 and a molecular weight of 396.62 g/mol. Its IUPAC name is 1-(2,8-dimethyl-4H-chromen-6-yl)-3,8,12-trimethyltrideca-7,11-dien-3-ol.

Molecular Properties

Compound Name1-(2,8-dimethyl-4H-chromen-6-yl)-3,8,12-trimethyltrideca-7,11-dien-3-ol
PubChem CID162951969
Molecular FormulaC27H40O2
Molecular Weight396.62 g/mol
Exact Mass396.30
IUPAC Name1-(2,8-dimethyl-4H-chromen-6-yl)-3,8,12-trimethyltrideca-7,11-dien-3-ol
SMILESCC(C)=CCCC(C)=CCCCC(C)(O)CCc1cc(C)c2c(c1)CC=C(C)O2
InChIInChI=1S/C27H40O2/c1-20(2)10-9-12-21(3)11-7-8-16-27(6,28)17-15-24-18-22(4)26-25(19-24)14-13-23(5)29-26/h10-11,13,18-19,28H,7-9,12,14-17H2,1-6H3
InChIKeyFIFQIKZAAHTCIQ-UHFFFAOYSA-N
XLogP7.38
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.62
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,34-pentaene-1,19,23,27,31-pentol
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CID 123367070
(2E,6E,10S,11S,15S,19S,23R,27R,31R)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,34-triene-1,10,11,15,19,23,27,31-octol
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Frequently Asked Questions

What is the IUPAC name of 1-(2,8-dimethyl-4H-chromen-6-yl)-3,8,12-trimethyltrideca-7,11-dien-3-ol?
The IUPAC name of 1-(2,8-dimethyl-4H-chromen-6-yl)-3,8,12-trimethyltrideca-7,11-dien-3-ol (CID 162951969) is 1-(2,8-dimethyl-4H-chromen-6-yl)-3,8,12-trimethyltrideca-7,11-dien-3-ol.
What is the SMILES notation for 1-(2,8-dimethyl-4H-chromen-6-yl)-3,8,12-trimethyltrideca-7,11-dien-3-ol?
The canonical SMILES for 1-(2,8-dimethyl-4H-chromen-6-yl)-3,8,12-trimethyltrideca-7,11-dien-3-ol is CC(C)=CCCC(C)=CCCCC(C)(O)CCc1cc(C)c2c(c1)CC=C(C)O2.
What is the InChIKey of 1-(2,8-dimethyl-4H-chromen-6-yl)-3,8,12-trimethyltrideca-7,11-dien-3-ol?
The InChIKey is FIFQIKZAAHTCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O2/c1-20(2)10-9-12-21(3)11-7-8-16-27(6,28)17-15-24-18-22(4)26-25(19-24)14-13-23(5)29-26/h10-11,13,18-19,28H,7-9,12,14-17H2,1-6H3.
What are the key properties of 1-(2,8-dimethyl-4H-chromen-6-yl)-3,8,12-trimethyltrideca-7,11-dien-3-ol?
1-(2,8-dimethyl-4H-chromen-6-yl)-3,8,12-trimethyltrideca-7,11-dien-3-ol has a molecular weight of 396.62 g/mol, XLogP of 7.38, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,8-dimethyl-4H-chromen-6-yl)-3,8,12-trimethyltrideca-7,11-dien-3-ol is sourced from PubChem (CID 162951969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).