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

C32H54O4 — CID 24996514

IUPAC(E)-13-(8a-butyl-6-hydroxy-2,7,8-trimethyl-4,6-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltridec-5-enoic acid
SMILESCCCCC12OC(C)(CCCC(C)CCC/C(C)=C/CCC(C)C(=O)O)CCC1=CC(O)C(C)=C2C
InChIInChI=1S/C32H54O4/c1-8-9-20-32-27(6)26(5)29(33)22-28(32)18-21-31(7,36-32)19-12-16-24(3)14-10-13-23(2)15-11-17-25(4)30(34)35/h15,22,24-25,29,33H,8-14,16-21H2,1-7H3,(H,34,35)/b23-15+
InChIKeyHVPGSRDQNZXNLA-HZHRSRAPSA-N
MW502.78 g/mol
LogP8.55
Rot. Bonds15

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

(E)-13-(8a-butyl-6-hydroxy-2,7,8-trimethyl-4,6-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltridec-5-enoic acid (PubChem CID 24996514) has the molecular formula C32H54O4 and a molecular weight of 502.78 g/mol. Its IUPAC name is (E)-13-(8a-butyl-6-hydroxy-2,7,8-trimethyl-4,6-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltridec-5-enoic acid.

Molecular Properties

Compound Name(E)-13-(8a-butyl-6-hydroxy-2,7,8-trimethyl-4,6-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltridec-5-enoic acid
PubChem CID24996514
Molecular FormulaC32H54O4
Molecular Weight502.78 g/mol
Exact Mass502.40
IUPAC Name(E)-13-(8a-butyl-6-hydroxy-2,7,8-trimethyl-4,6-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltridec-5-enoic acid
SMILESCCCCC12OC(C)(CCCC(C)CCC/C(C)=C/CCC(C)C(=O)O)CCC1=CC(O)C(C)=C2C
InChIInChI=1S/C32H54O4/c1-8-9-20-32-27(6)26(5)29(33)22-28(32)18-21-31(7,36-32)19-12-16-24(3)14-10-13-23(2)15-11-17-25(4)30(34)35/h15,22,24-25,29,33H,8-14,16-21H2,1-7H3,(H,34,35)/b23-15+
InChIKeyHVPGSRDQNZXNLA-HZHRSRAPSA-N
XLogP8.55
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.78
LogP ≤ 58.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-13-(8a-butyl-6-hydroxy-2,7,8-trimethyl-4,6-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltridec-5-enoic acid?
The IUPAC name of (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) is (E)-13-(8a-butyl-6-hydroxy-2,7,8-trimethyl-4,6-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltridec-5-enoic acid.
What is the SMILES notation for (E)-13-(8a-butyl-6-hydroxy-2,7,8-trimethyl-4,6-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltridec-5-enoic acid?
The canonical SMILES for (E)-13-(8a-butyl-6-hydroxy-2,7,8-trimethyl-4,6-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltridec-5-enoic acid is CCCCC12OC(C)(CCCC(C)CCC/C(C)=C/CCC(C)C(=O)O)CCC1=CC(O)C(C)=C2C.
What is the InChIKey of (E)-13-(8a-butyl-6-hydroxy-2,7,8-trimethyl-4,6-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltridec-5-enoic acid?
The InChIKey is HVPGSRDQNZXNLA-HZHRSRAPSA-N. The full InChI is InChI=1S/C32H54O4/c1-8-9-20-32-27(6)26(5)29(33)22-28(32)18-21-31(7,36-32)19-12-16-24(3)14-10-13-23(2)15-11-17-25(4)30(34)35/h15,22,24-25,29,33H,8-14,16-21H2,1-7H3,(H,34,35)/b23-15+.
What are the key properties of (E)-13-(8a-butyl-6-hydroxy-2,7,8-trimethyl-4,6-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltridec-5-enoic acid?
(E)-13-(8a-butyl-6-hydroxy-2,7,8-trimethyl-4,6-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltridec-5-enoic acid has a molecular weight of 502.78 g/mol, XLogP of 8.55, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-13-(8a-butyl-6-hydroxy-2,7,8-trimethyl-4,6-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltridec-5-enoic acid is sourced from PubChem (CID 24996514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).