8a-butyl-2-[(4E,8E)-4,8-dimethyltrideca-4,8-dienyl]-2,7,8-trimethyl-3,4-dihydrochromene

C31H50O — CID 59271506

IUPAC8a-butyl-2-[(4E,8E)-4,8-dimethyltrideca-4,8-dienyl]-2,7,8-trimethyl-3,4-dihydrochromene
SMILESCCCC/C=C(\C)CC/C=C(\C)CCCC1(C)CCC2=C=CC(C)=C(C)C2(CCCC)O1
InChIInChI=1S/C31H50O/c1-8-10-12-15-25(3)16-13-17-26(4)18-14-22-30(7)24-21-29-20-19-27(5)28(6)31(29,32-30)23-11-9-2/h15,17,19H,8-14,16,18,21-24H2,1-7H3/b25-15+,26-17+
InChIKeyXLIWXDYUQQJFRF-VUFZMPSASA-N
MW438.74 g/mol
LogP9.95
Rot. Bonds13

About 8a-butyl-2-[(4E,8E)-4,8-dimethyltrideca-4,8-dienyl]-2,7,8-trimethyl-3,4-dihydrochromene

8a-butyl-2-[(4E,8E)-4,8-dimethyltrideca-4,8-dienyl]-2,7,8-trimethyl-3,4-dihydrochromene (PubChem CID 59271506) has the molecular formula C31H50O and a molecular weight of 438.74 g/mol. Its IUPAC name is 8a-butyl-2-[(4E,8E)-4,8-dimethyltrideca-4,8-dienyl]-2,7,8-trimethyl-3,4-dihydrochromene.

Molecular Properties

Compound Name8a-butyl-2-[(4E,8E)-4,8-dimethyltrideca-4,8-dienyl]-2,7,8-trimethyl-3,4-dihydrochromene
PubChem CID59271506
Molecular FormulaC31H50O
Molecular Weight438.74 g/mol
Exact Mass438.39
IUPAC Name8a-butyl-2-[(4E,8E)-4,8-dimethyltrideca-4,8-dienyl]-2,7,8-trimethyl-3,4-dihydrochromene
SMILESCCCC/C=C(\C)CC/C=C(\C)CCCC1(C)CCC2=C=CC(C)=C(C)C2(CCCC)O1
InChIInChI=1S/C31H50O/c1-8-10-12-15-25(3)16-13-17-26(4)18-14-22-30(7)24-21-29-20-19-27(5)28(6)31(29,32-30)23-11-9-2/h15,17,19H,8-14,16,18,21-24H2,1-7H3/b25-15+,26-17+
InChIKeyXLIWXDYUQQJFRF-VUFZMPSASA-N
XLogP9.95
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.74
LogP ≤ 59.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 8a-butyl-2-[(4E,8E)-4,8-dimethyltrideca-4,8-dienyl]-2,7,8-trimethyl-3,4-dihydrochromene?
The IUPAC name of 8a-butyl-2-[(4E,8E)-4,8-dimethyltrideca-4,8-dienyl]-2,7,8-trimethyl-3,4-dihydrochromene (CID 59271506) is 8a-butyl-2-[(4E,8E)-4,8-dimethyltrideca-4,8-dienyl]-2,7,8-trimethyl-3,4-dihydrochromene.
What is the SMILES notation for 8a-butyl-2-[(4E,8E)-4,8-dimethyltrideca-4,8-dienyl]-2,7,8-trimethyl-3,4-dihydrochromene?
The canonical SMILES for 8a-butyl-2-[(4E,8E)-4,8-dimethyltrideca-4,8-dienyl]-2,7,8-trimethyl-3,4-dihydrochromene is CCCC/C=C(\C)CC/C=C(\C)CCCC1(C)CCC2=C=CC(C)=C(C)C2(CCCC)O1.
What is the InChIKey of 8a-butyl-2-[(4E,8E)-4,8-dimethyltrideca-4,8-dienyl]-2,7,8-trimethyl-3,4-dihydrochromene?
The InChIKey is XLIWXDYUQQJFRF-VUFZMPSASA-N. The full InChI is InChI=1S/C31H50O/c1-8-10-12-15-25(3)16-13-17-26(4)18-14-22-30(7)24-21-29-20-19-27(5)28(6)31(29,32-30)23-11-9-2/h15,17,19H,8-14,16,18,21-24H2,1-7H3/b25-15+,26-17+.
What are the key properties of 8a-butyl-2-[(4E,8E)-4,8-dimethyltrideca-4,8-dienyl]-2,7,8-trimethyl-3,4-dihydrochromene?
8a-butyl-2-[(4E,8E)-4,8-dimethyltrideca-4,8-dienyl]-2,7,8-trimethyl-3,4-dihydrochromene has a molecular weight of 438.74 g/mol, XLogP of 9.95, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8a-butyl-2-[(4E,8E)-4,8-dimethyltrideca-4,8-dienyl]-2,7,8-trimethyl-3,4-dihydrochromene is sourced from PubChem (CID 59271506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).