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

C31H49O- — CID 59271505

IUPAC8a-butyl-2-[(4E,8E)-4,8-dimethyltrideca-4,8-dienyl]-2,7,8-trimethyl-3,4-dihydrochromene
SMILESC[CH-]CC/C=C(\C)CC/C=C(\C)CCCC1(C)CCC2=C=CC(C)=C(C)C2(CCCC)O1
InChIInChI=1S/C31H49O/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/h8,15,17,19H,9-14,16,18,21-24H2,1-7H3/q-1/b25-15+,26-17+
InChIKeyAMOWNUOXDSUHBT-VUFZMPSASA-N
MW437.73 g/mol
LogP9.76
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 59271505) has the molecular formula C31H49O- and a molecular weight of 437.73 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 CID59271505
Molecular FormulaC31H49O-
Molecular Weight437.73 g/mol
Exact Mass437.38
IUPAC Name8a-butyl-2-[(4E,8E)-4,8-dimethyltrideca-4,8-dienyl]-2,7,8-trimethyl-3,4-dihydrochromene
SMILESC[CH-]CC/C=C(\C)CC/C=C(\C)CCCC1(C)CCC2=C=CC(C)=C(C)C2(CCCC)O1
InChIInChI=1S/C31H49O/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/h8,15,17,19H,9-14,16,18,21-24H2,1-7H3/q-1/b25-15+,26-17+
InChIKeyAMOWNUOXDSUHBT-VUFZMPSASA-N
XLogP9.76
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.73
LogP ≤ 59.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Cabreuva oxide D
CID 21603104
(3S,4aS,8aS)-1,1,3,6-Tetramethyl-3-vinyl-3,4,4a,7,8,8a-hexahydro-1H-isochromene
CID 91700484
Isodactyloxene
CID 24763559
Cabreuva oxide B
CID 15677814
Cabreuva oxide C
CID 21603100
alpha-Tocotrienoxyl radical
CID 131769849
(3S,4aR,8aS)-1,1,3,6-Tetramethyl-3-vinyl-3,4,4a,7,8,8a-hexahydro-1H-isochromene
CID 73798807
(3S,4aR,8aS)-3-ethenyl-1,1,3,6-tetramethyl-4a,7,8,8a-tetrahydro-4H-isochromene
CID 21768274
3,4-Dehydrocineole
CID 6430761
1,2-Dehydrosesquicineole
CID 6429153
2-Ethenyl-2,6-dimethyl-6-(4-methylpent-3-enyl)oxane
CID 91750490
Cabreuva oxide II
CID 91753561

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 59271505) 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 C[CH-]CC/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 AMOWNUOXDSUHBT-VUFZMPSASA-N. The full InChI is InChI=1S/C31H49O/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/h8,15,17,19H,9-14,16,18,21-24H2,1-7H3/q-1/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 437.73 g/mol, XLogP of 9.76, 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 59271505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).