(5E,10E)-13-(8a-butyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltrideca-5,10-dienoic acid

C32H52O3 — CID 59271387

IUPAC(5E,10E)-13-(8a-butyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltrideca-5,10-dienoic acid
SMILESCCCCC12OC(C)(CC/C=C(\C)CCC/C(C)=C/CCC(C)C(=O)O)CCC1=CC=C(C)C2C
InChIInChI=1S/C32H52O3/c1-8-9-22-32-28(6)26(4)18-19-29(32)20-23-31(7,35-32)21-12-16-25(3)14-10-13-24(2)15-11-17-27(5)30(33)34/h15-16,18-19,27-28H,8-14,17,20-23H2,1-7H3,(H,33,34)/b24-15+,25-16+
InChIKeyRHPAJVMLJFYKLW-FEZYOMQXSA-N
MW484.77 g/mol
LogP9.35
Rot. Bonds14

About (5E,10E)-13-(8a-butyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltrideca-5,10-dienoic acid

(5E,10E)-13-(8a-butyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltrideca-5,10-dienoic acid (PubChem CID 59271387) has the molecular formula C32H52O3 and a molecular weight of 484.77 g/mol. Its IUPAC name is (5E,10E)-13-(8a-butyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltrideca-5,10-dienoic acid.

Molecular Properties

Compound Name(5E,10E)-13-(8a-butyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltrideca-5,10-dienoic acid
PubChem CID59271387
Molecular FormulaC32H52O3
Molecular Weight484.77 g/mol
Exact Mass484.39
IUPAC Name(5E,10E)-13-(8a-butyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltrideca-5,10-dienoic acid
SMILESCCCCC12OC(C)(CC/C=C(\C)CCC/C(C)=C/CCC(C)C(=O)O)CCC1=CC=C(C)C2C
InChIInChI=1S/C32H52O3/c1-8-9-22-32-28(6)26(4)18-19-29(32)20-23-31(7,35-32)21-12-16-25(3)14-10-13-24(2)15-11-17-27(5)30(33)34/h15-16,18-19,27-28H,8-14,17,20-23H2,1-7H3,(H,33,34)/b24-15+,25-16+
InChIKeyRHPAJVMLJFYKLW-FEZYOMQXSA-N
XLogP9.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.77
LogP ≤ 59.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (5E,10E)-13-(8a-butyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltrideca-5,10-dienoic acid with MolForge

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Launch Full Analysis

Related Compounds

8a-butyl-2-[(3E,8E)-4,8-dimethyltrideca-3,8-dienyl]-2,7,8-trimethyl-4,8-dihydro-3H-chromene
CID 59271588
(5E,10E)-2,6,10-trimethyltrideca-5,10-dienoic acid
CID 59229337
(E)-7-hydroxy-3,7,11-trimethyl-14-(2,7,8-trimethyl-3,4,8,8a-tetrahydrochromen-2-yl)tetradec-11-en-2-one
CID 122634730
(E)-16-(4,5-dimethyl-6-octoxycyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadec-5-enoic acid
CID 59229458
(5E,9E)-16-(6-hexoxy-4,5-dimethylcyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadeca-5,9-dienoic acid
CID 59271286
(E)-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,4a,7,8,8a-hexahydrochromen-2-yl)tridec-5-enoic acid
CID 59271352
(5E)-2,6,10-trimethylundeca-5,9-dienoic acid
CID 10036589
(11E)-14-(6-hydroxy-2,7,8-trimethyl-3,4,5,6,7,8-hexahydrochromen-2-yl)-3,7,11-trimethyltetradeca-1,11-diene-2,7-diol
CID 143425609
(7E)-3,7-dimethyl-14-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)tetradeca-1,7-dien-2-olate
CID 143728359
(3E,6S,10E)-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-3,10-dien-5-one
CID 24795936
(E)-13-(6-hydroxy-2,7,8-trimethyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-yl)-2,6,10-trimethyltridec-5-enoate
CID 59271564
(2R)-2,7,8-trimethyl-2-[(8S)-4,8,12-trimethyltrideca-3,11-dienyl]-3,4-dihydrochromen-6-ol
CID 123377482

Frequently Asked Questions

What is the IUPAC name of (5E,10E)-13-(8a-butyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltrideca-5,10-dienoic acid?
The IUPAC name of (5E,10E)-13-(8a-butyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltrideca-5,10-dienoic acid (CID 59271387) is (5E,10E)-13-(8a-butyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltrideca-5,10-dienoic acid.
What is the SMILES notation for (5E,10E)-13-(8a-butyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltrideca-5,10-dienoic acid?
The canonical SMILES for (5E,10E)-13-(8a-butyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltrideca-5,10-dienoic acid is CCCCC12OC(C)(CC/C=C(\C)CCC/C(C)=C/CCC(C)C(=O)O)CCC1=CC=C(C)C2C.
What is the InChIKey of (5E,10E)-13-(8a-butyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltrideca-5,10-dienoic acid?
The InChIKey is RHPAJVMLJFYKLW-FEZYOMQXSA-N. The full InChI is InChI=1S/C32H52O3/c1-8-9-22-32-28(6)26(4)18-19-29(32)20-23-31(7,35-32)21-12-16-25(3)14-10-13-24(2)15-11-17-27(5)30(33)34/h15-16,18-19,27-28H,8-14,17,20-23H2,1-7H3,(H,33,34)/b24-15+,25-16+.
What are the key properties of (5E,10E)-13-(8a-butyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltrideca-5,10-dienoic acid?
(5E,10E)-13-(8a-butyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltrideca-5,10-dienoic acid has a molecular weight of 484.77 g/mol, XLogP of 9.35, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,10E)-13-(8a-butyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltrideca-5,10-dienoic acid is sourced from PubChem (CID 59271387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).