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

C32H51O3- — CID 59271386

IUPAC(5E,10E)-13-(8a-butyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltrideca-5,10-dienoate
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)/p-1/b24-15+,25-16+
InChIKeyRHPAJVMLJFYKLW-FEZYOMQXSA-M
MW483.76 g/mol
LogP8.02
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-dienoate

(5E,10E)-13-(8a-butyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltrideca-5,10-dienoate (PubChem CID 59271386) has the molecular formula C32H51O3- and a molecular weight of 483.76 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-dienoate.

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-dienoate
PubChem CID59271386
Molecular FormulaC32H51O3-
Molecular Weight483.76 g/mol
Exact Mass483.38
IUPAC Name(5E,10E)-13-(8a-butyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltrideca-5,10-dienoate
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)/p-1/b24-15+,25-16+
InChIKeyRHPAJVMLJFYKLW-FEZYOMQXSA-M
XLogP8.02
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.76
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-dienoate with MolForge

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Launch Full Analysis

Related Compounds

[(E)-5-[(1S,3S,4R)-1,3-dimethyl-2-oxabicyclo[2.2.2]oct-5-en-3-yl]-2-methylpent-2-enyl] butanoate
CID 15043230
(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-hexyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-6-hydroxy-2,6,10-trimethyltridec-9-enoic acid
CID 24996518
(7-Methyl-3,4,4a,5,6,7-hexahydronaphthalen-1-yl) 2-propylpentanoate
CID 57009633
(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
(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-3,4,6,7,8,8a-hexahydrochromen-2-yl)tridec-6-enoate
CID 59271320
(5E,10E)-13-(8a-ethyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltrideca-5,10-dienoate
CID 59271331

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-dienoate?
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-dienoate (CID 59271386) is (5E,10E)-13-(8a-butyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltrideca-5,10-dienoate.
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-dienoate?
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-dienoate 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-dienoate?
The InChIKey is RHPAJVMLJFYKLW-FEZYOMQXSA-M. 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)/p-1/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-dienoate?
(5E,10E)-13-(8a-butyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltrideca-5,10-dienoate has a molecular weight of 483.76 g/mol, XLogP of 8.02, 14 rotatable bonds, 0 hydrogen bond donors, and 3 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-dienoate is sourced from PubChem (CID 59271386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).