(E)-13-(8a-butyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-6,10-dimethyltridec-10-en-6-ol

C31H54O2 — CID 59271327

IUPAC(E)-13-(8a-butyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-6,10-dimethyltridec-10-en-6-ol
SMILESCCCCCC(C)(O)CCC/C(C)=C/CCC1(C)CCC2=CC=C(C)C(C)C2(CCCC)O1
InChIInChI=1S/C31H54O2/c1-8-10-12-20-29(6,32)21-13-15-25(3)16-14-22-30(7)24-19-28-18-17-26(4)27(5)31(28,33-30)23-11-9-2/h16-18,27,32H,8-15,19-24H2,1-7H3/b25-16+
InChIKeyXCCMNMQCSPVTFV-PCLIKHOPSA-N
MW458.77 g/mol
LogP9.23
Rot. Bonds14

About (E)-13-(8a-butyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-6,10-dimethyltridec-10-en-6-ol

(E)-13-(8a-butyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-6,10-dimethyltridec-10-en-6-ol (PubChem CID 59271327) has the molecular formula C31H54O2 and a molecular weight of 458.77 g/mol. Its IUPAC name is (E)-13-(8a-butyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-6,10-dimethyltridec-10-en-6-ol.

Molecular Properties

Compound Name(E)-13-(8a-butyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-6,10-dimethyltridec-10-en-6-ol
PubChem CID59271327
Molecular FormulaC31H54O2
Molecular Weight458.77 g/mol
Exact Mass458.41
IUPAC Name(E)-13-(8a-butyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-6,10-dimethyltridec-10-en-6-ol
SMILESCCCCCC(C)(O)CCC/C(C)=C/CCC1(C)CCC2=CC=C(C)C(C)C2(CCCC)O1
InChIInChI=1S/C31H54O2/c1-8-10-12-20-29(6,32)21-13-15-25(3)16-14-22-30(7)24-19-28-18-17-26(4)27(5)31(28,33-30)23-11-9-2/h16-18,27,32H,8-15,19-24H2,1-7H3/b25-16+
InChIKeyXCCMNMQCSPVTFV-PCLIKHOPSA-N
XLogP9.23
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.77
LogP ≤ 59.23
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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Frequently Asked Questions

What is the IUPAC name of (E)-13-(8a-butyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-6,10-dimethyltridec-10-en-6-ol?
The IUPAC name of (E)-13-(8a-butyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-6,10-dimethyltridec-10-en-6-ol (CID 59271327) is (E)-13-(8a-butyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-6,10-dimethyltridec-10-en-6-ol.
What is the SMILES notation for (E)-13-(8a-butyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-6,10-dimethyltridec-10-en-6-ol?
The canonical SMILES for (E)-13-(8a-butyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-6,10-dimethyltridec-10-en-6-ol is CCCCCC(C)(O)CCC/C(C)=C/CCC1(C)CCC2=CC=C(C)C(C)C2(CCCC)O1.
What is the InChIKey of (E)-13-(8a-butyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-6,10-dimethyltridec-10-en-6-ol?
The InChIKey is XCCMNMQCSPVTFV-PCLIKHOPSA-N. The full InChI is InChI=1S/C31H54O2/c1-8-10-12-20-29(6,32)21-13-15-25(3)16-14-22-30(7)24-19-28-18-17-26(4)27(5)31(28,33-30)23-11-9-2/h16-18,27,32H,8-15,19-24H2,1-7H3/b25-16+.
What are the key properties of (E)-13-(8a-butyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-6,10-dimethyltridec-10-en-6-ol?
(E)-13-(8a-butyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-6,10-dimethyltridec-10-en-6-ol has a molecular weight of 458.77 g/mol, XLogP of 9.23, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-13-(8a-butyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-6,10-dimethyltridec-10-en-6-ol is sourced from PubChem (CID 59271327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).