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

C31H51O- — CID 59271588

IUPAC8a-butyl-2-[(3E,8E)-4,8-dimethyltrideca-3,8-dienyl]-2,7,8-trimethyl-4,8-dihydro-3H-chromene
SMILESC[CH-]CC/C=C(\C)CCC/C(C)=C/CCC1(C)CCC2=CC=C(C)C(C)C2(CCCC)O1
InChIInChI=1S/C31H51O/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/h8,15,18-20,28H,9-14,16-17,21-24H2,1-7H3/q-1/b25-15+,26-18+
InChIKeyJEEKVZHZQVCXOX-CQKXQQKSSA-N
MW439.75 g/mol
LogP9.85
Rot. Bonds13

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

8a-butyl-2-[(3E,8E)-4,8-dimethyltrideca-3,8-dienyl]-2,7,8-trimethyl-4,8-dihydro-3H-chromene (PubChem CID 59271588) has the molecular formula C31H51O- and a molecular weight of 439.75 g/mol. Its IUPAC name is 8a-butyl-2-[(3E,8E)-4,8-dimethyltrideca-3,8-dienyl]-2,7,8-trimethyl-4,8-dihydro-3H-chromene.

Molecular Properties

Compound Name8a-butyl-2-[(3E,8E)-4,8-dimethyltrideca-3,8-dienyl]-2,7,8-trimethyl-4,8-dihydro-3H-chromene
PubChem CID59271588
Molecular FormulaC31H51O-
Molecular Weight439.75 g/mol
Exact Mass439.39
IUPAC Name8a-butyl-2-[(3E,8E)-4,8-dimethyltrideca-3,8-dienyl]-2,7,8-trimethyl-4,8-dihydro-3H-chromene
SMILESC[CH-]CC/C=C(\C)CCC/C(C)=C/CCC1(C)CCC2=CC=C(C)C(C)C2(CCCC)O1
InChIInChI=1S/C31H51O/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/h8,15,18-20,28H,9-14,16-17,21-24H2,1-7H3/q-1/b25-15+,26-18+
InChIKeyJEEKVZHZQVCXOX-CQKXQQKSSA-N
XLogP9.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.75
LogP ≤ 59.85
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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Frequently Asked Questions

What is the IUPAC name of 8a-butyl-2-[(3E,8E)-4,8-dimethyltrideca-3,8-dienyl]-2,7,8-trimethyl-4,8-dihydro-3H-chromene?
The IUPAC name of 8a-butyl-2-[(3E,8E)-4,8-dimethyltrideca-3,8-dienyl]-2,7,8-trimethyl-4,8-dihydro-3H-chromene (CID 59271588) is 8a-butyl-2-[(3E,8E)-4,8-dimethyltrideca-3,8-dienyl]-2,7,8-trimethyl-4,8-dihydro-3H-chromene.
What is the SMILES notation for 8a-butyl-2-[(3E,8E)-4,8-dimethyltrideca-3,8-dienyl]-2,7,8-trimethyl-4,8-dihydro-3H-chromene?
The canonical SMILES for 8a-butyl-2-[(3E,8E)-4,8-dimethyltrideca-3,8-dienyl]-2,7,8-trimethyl-4,8-dihydro-3H-chromene is C[CH-]CC/C=C(\C)CCC/C(C)=C/CCC1(C)CCC2=CC=C(C)C(C)C2(CCCC)O1.
What is the InChIKey of 8a-butyl-2-[(3E,8E)-4,8-dimethyltrideca-3,8-dienyl]-2,7,8-trimethyl-4,8-dihydro-3H-chromene?
The InChIKey is JEEKVZHZQVCXOX-CQKXQQKSSA-N. The full InChI is InChI=1S/C31H51O/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/h8,15,18-20,28H,9-14,16-17,21-24H2,1-7H3/q-1/b25-15+,26-18+.
What are the key properties of 8a-butyl-2-[(3E,8E)-4,8-dimethyltrideca-3,8-dienyl]-2,7,8-trimethyl-4,8-dihydro-3H-chromene?
8a-butyl-2-[(3E,8E)-4,8-dimethyltrideca-3,8-dienyl]-2,7,8-trimethyl-4,8-dihydro-3H-chromene has a molecular weight of 439.75 g/mol, XLogP of 9.85, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8a-butyl-2-[(3E,8E)-4,8-dimethyltrideca-3,8-dienyl]-2,7,8-trimethyl-4,8-dihydro-3H-chromene is sourced from PubChem (CID 59271588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).