(E)-13-(8a-hexyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-6-hydroxy-2,6,10-trimethyltridec-9-enoic acid

C34H58O4 — CID 24996518

IUPAC(E)-13-(8a-hexyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-6-hydroxy-2,6,10-trimethyltridec-9-enoic acid
SMILESCCCCCCC12OC(C)(CCC/C(C)=C/CCC(C)(O)CCCC(C)C(=O)O)CCC1=CC=C(C)C2C
InChIInChI=1S/C34H58O4/c1-8-9-10-11-24-34-29(5)27(3)18-19-30(34)20-25-33(7,38-34)23-13-16-26(2)15-12-21-32(6,37)22-14-17-28(4)31(35)36/h15,18-19,28-29,37H,8-14,16-17,20-25H2,1-7H3,(H,35,36)/b26-15+
InChIKeyRVXDJAXFZDIDHB-CVKSISIWSA-N
MW530.83 g/mol
LogP9.33
Rot. Bonds17

About (E)-13-(8a-hexyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-6-hydroxy-2,6,10-trimethyltridec-9-enoic acid

(E)-13-(8a-hexyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-6-hydroxy-2,6,10-trimethyltridec-9-enoic acid (PubChem CID 24996518) has the molecular formula C34H58O4 and a molecular weight of 530.83 g/mol. Its IUPAC name is (E)-13-(8a-hexyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-6-hydroxy-2,6,10-trimethyltridec-9-enoic acid.

Molecular Properties

Compound Name(E)-13-(8a-hexyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-6-hydroxy-2,6,10-trimethyltridec-9-enoic acid
PubChem CID24996518
Molecular FormulaC34H58O4
Molecular Weight530.83 g/mol
Exact Mass530.43
IUPAC Name(E)-13-(8a-hexyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-6-hydroxy-2,6,10-trimethyltridec-9-enoic acid
SMILESCCCCCCC12OC(C)(CCC/C(C)=C/CCC(C)(O)CCCC(C)C(=O)O)CCC1=CC=C(C)C2C
InChIInChI=1S/C34H58O4/c1-8-9-10-11-24-34-29(5)27(3)18-19-30(34)20-25-33(7,38-34)23-13-16-26(2)15-12-21-32(6,37)22-14-17-28(4)31(35)36/h15,18-19,28-29,37H,8-14,16-17,20-25H2,1-7H3,(H,35,36)/b26-15+
InChIKeyRVXDJAXFZDIDHB-CVKSISIWSA-N
XLogP9.33
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.83
LogP ≤ 59.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-13-(8a-hexyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-6-hydroxy-2,6,10-trimethyltridec-9-enoic acid?
The IUPAC name of (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) is (E)-13-(8a-hexyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-6-hydroxy-2,6,10-trimethyltridec-9-enoic acid.
What is the SMILES notation for (E)-13-(8a-hexyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-6-hydroxy-2,6,10-trimethyltridec-9-enoic acid?
The canonical SMILES for (E)-13-(8a-hexyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-6-hydroxy-2,6,10-trimethyltridec-9-enoic acid is CCCCCCC12OC(C)(CCC/C(C)=C/CCC(C)(O)CCCC(C)C(=O)O)CCC1=CC=C(C)C2C.
What is the InChIKey of (E)-13-(8a-hexyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-6-hydroxy-2,6,10-trimethyltridec-9-enoic acid?
The InChIKey is RVXDJAXFZDIDHB-CVKSISIWSA-N. The full InChI is InChI=1S/C34H58O4/c1-8-9-10-11-24-34-29(5)27(3)18-19-30(34)20-25-33(7,38-34)23-13-16-26(2)15-12-21-32(6,37)22-14-17-28(4)31(35)36/h15,18-19,28-29,37H,8-14,16-17,20-25H2,1-7H3,(H,35,36)/b26-15+.
What are the key properties of (E)-13-(8a-hexyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-6-hydroxy-2,6,10-trimethyltridec-9-enoic acid?
(E)-13-(8a-hexyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-6-hydroxy-2,6,10-trimethyltridec-9-enoic acid has a molecular weight of 530.83 g/mol, XLogP of 9.33, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-13-(8a-hexyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-6-hydroxy-2,6,10-trimethyltridec-9-enoic acid is sourced from PubChem (CID 24996518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).