(5E,9E)-13-(8a-butyl-2,7,8-trimethyl-3,4-dihydrochromen-2-yl)-2,6,10-trimethyltrideca-5,9-dienoate

C32H49O3- — CID 59271423

IUPAC(5E,9E)-13-(8a-butyl-2,7,8-trimethyl-3,4-dihydrochromen-2-yl)-2,6,10-trimethyltrideca-5,9-dienoate
SMILESCCCCC12OC(C)(CCC/C(C)=C/CC/C(C)=C/CCC(C)C(=O)[O-])CCC1=C=CC(C)=C2C
InChIInChI=1S/C32H50O3/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/h14-15,18,27H,8-13,16-17,20-23H2,1-7H3,(H,33,34)/p-1/b24-15+,25-14+
InChIKeyQQQFBYQEJIYLCV-IUEJRMLYSA-M
MW481.74 g/mol
LogP7.93
Rot. Bonds14

About (5E,9E)-13-(8a-butyl-2,7,8-trimethyl-3,4-dihydrochromen-2-yl)-2,6,10-trimethyltrideca-5,9-dienoate

(5E,9E)-13-(8a-butyl-2,7,8-trimethyl-3,4-dihydrochromen-2-yl)-2,6,10-trimethyltrideca-5,9-dienoate (PubChem CID 59271423) has the molecular formula C32H49O3- and a molecular weight of 481.74 g/mol. Its IUPAC name is (5E,9E)-13-(8a-butyl-2,7,8-trimethyl-3,4-dihydrochromen-2-yl)-2,6,10-trimethyltrideca-5,9-dienoate.

Molecular Properties

Compound Name(5E,9E)-13-(8a-butyl-2,7,8-trimethyl-3,4-dihydrochromen-2-yl)-2,6,10-trimethyltrideca-5,9-dienoate
PubChem CID59271423
Molecular FormulaC32H49O3-
Molecular Weight481.74 g/mol
Exact Mass481.37
IUPAC Name(5E,9E)-13-(8a-butyl-2,7,8-trimethyl-3,4-dihydrochromen-2-yl)-2,6,10-trimethyltrideca-5,9-dienoate
SMILESCCCCC12OC(C)(CCC/C(C)=C/CC/C(C)=C/CCC(C)C(=O)[O-])CCC1=C=CC(C)=C2C
InChIInChI=1S/C32H50O3/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/h14-15,18,27H,8-13,16-17,20-23H2,1-7H3,(H,33,34)/p-1/b24-15+,25-14+
InChIKeyQQQFBYQEJIYLCV-IUEJRMLYSA-M
XLogP7.93
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.74
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,4-Dihydro-4,5,7-trimethyl-2-chromanone
CID 172645661
(E)-6-hydroxy-2,6,10-trimethyl-13-(2,7,8-trimethyl-3,4,8,8a-tetrahydrochromen-2-yl)tridec-10-enoic acid
CID 24995865
(E)-13-(8a-ethyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-6-hydroxy-2,6,10-trimethyltridec-10-enoic acid
CID 24996187
(E)-13-(8a-butyl-6-hydroxy-2,7,8-trimethyl-4,6-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltridec-5-enoic acid
CID 24996514
(E)-13-(8a-hexyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-6-hydroxy-2,6,10-trimethyltridec-9-enoic acid
CID 24996518
(1-Acetyloxy-3-ethyl-7-methyl-3,4,4a,5,6,7-hexahydronaphthalen-2-yl) acetate
CID 54367496
(7-Methyl-3,4,4a,5,6,7-hexahydronaphthalen-1-yl) 2-propylpentanoate
CID 57009633
2-(4-Methylcyclohexen-1-yl)propan-2-yl 2,2-dimethylbutanoate
CID 57721958
(E)-16-(6-butoxy-4,5-dimethylcyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadec-9-enoate
CID 59229276
(E)-16-(4,5-dimethyl-6-octoxycyclohexa-1,3-dien-1-yl)-2,6,10,14-tetramethylhexadec-5-enoate
CID 59229457
(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-dienoate
CID 59271285

Frequently Asked Questions

What is the IUPAC name of (5E,9E)-13-(8a-butyl-2,7,8-trimethyl-3,4-dihydrochromen-2-yl)-2,6,10-trimethyltrideca-5,9-dienoate?
The IUPAC name of (5E,9E)-13-(8a-butyl-2,7,8-trimethyl-3,4-dihydrochromen-2-yl)-2,6,10-trimethyltrideca-5,9-dienoate (CID 59271423) is (5E,9E)-13-(8a-butyl-2,7,8-trimethyl-3,4-dihydrochromen-2-yl)-2,6,10-trimethyltrideca-5,9-dienoate.
What is the SMILES notation for (5E,9E)-13-(8a-butyl-2,7,8-trimethyl-3,4-dihydrochromen-2-yl)-2,6,10-trimethyltrideca-5,9-dienoate?
The canonical SMILES for (5E,9E)-13-(8a-butyl-2,7,8-trimethyl-3,4-dihydrochromen-2-yl)-2,6,10-trimethyltrideca-5,9-dienoate is CCCCC12OC(C)(CCC/C(C)=C/CC/C(C)=C/CCC(C)C(=O)[O-])CCC1=C=CC(C)=C2C.
What is the InChIKey of (5E,9E)-13-(8a-butyl-2,7,8-trimethyl-3,4-dihydrochromen-2-yl)-2,6,10-trimethyltrideca-5,9-dienoate?
The InChIKey is QQQFBYQEJIYLCV-IUEJRMLYSA-M. The full InChI is InChI=1S/C32H50O3/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/h14-15,18,27H,8-13,16-17,20-23H2,1-7H3,(H,33,34)/p-1/b24-15+,25-14+.
What are the key properties of (5E,9E)-13-(8a-butyl-2,7,8-trimethyl-3,4-dihydrochromen-2-yl)-2,6,10-trimethyltrideca-5,9-dienoate?
(5E,9E)-13-(8a-butyl-2,7,8-trimethyl-3,4-dihydrochromen-2-yl)-2,6,10-trimethyltrideca-5,9-dienoate has a molecular weight of 481.74 g/mol, XLogP of 7.93, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,9E)-13-(8a-butyl-2,7,8-trimethyl-3,4-dihydrochromen-2-yl)-2,6,10-trimethyltrideca-5,9-dienoate is sourced from PubChem (CID 59271423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).