13-hept-6-enoxy-4,8,12-trimethyl-13-oxotridecanoic acid

C23H42O4 — CID 11794320

IUPAC13-hept-6-enoxy-4,8,12-trimethyl-13-oxotridecanoic acid
SMILESC=CCCCCCOC(=O)C(C)CCCC(C)CCCC(C)CCC(=O)O
InChIInChI=1S/C23H42O4/c1-5-6-7-8-9-18-27-23(26)21(4)15-11-14-19(2)12-10-13-20(3)16-17-22(24)25/h5,19-21H,1,6-18H2,2-4H3,(H,24,25)
InChIKeyPASMASQJCDKBJK-UHFFFAOYSA-N
MW382.59 g/mol
LogP6.39
Rot. Bonds18

About 13-hept-6-enoxy-4,8,12-trimethyl-13-oxotridecanoic acid

13-hept-6-enoxy-4,8,12-trimethyl-13-oxotridecanoic acid (PubChem CID 11794320) has the molecular formula C23H42O4 and a molecular weight of 382.59 g/mol. Its IUPAC name is 13-hept-6-enoxy-4,8,12-trimethyl-13-oxotridecanoic acid.

Molecular Properties

Compound Name13-hept-6-enoxy-4,8,12-trimethyl-13-oxotridecanoic acid
PubChem CID11794320
Molecular FormulaC23H42O4
Molecular Weight382.59 g/mol
Exact Mass382.31
IUPAC Name13-hept-6-enoxy-4,8,12-trimethyl-13-oxotridecanoic acid
SMILESC=CCCCCCOC(=O)C(C)CCCC(C)CCCC(C)CCC(=O)O
InChIInChI=1S/C23H42O4/c1-5-6-7-8-9-18-27-23(26)21(4)15-11-14-19(2)12-10-13-20(3)16-17-22(24)25/h5,19-21H,1,6-18H2,2-4H3,(H,24,25)
InChIKeyPASMASQJCDKBJK-UHFFFAOYSA-N
XLogP6.39
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.59
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 13-hept-6-enoxy-4,8,12-trimethyl-13-oxotridecanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 13-hept-6-enoxy-4,8,12-trimethyl-13-oxotridecanoic acid?
The IUPAC name of 13-hept-6-enoxy-4,8,12-trimethyl-13-oxotridecanoic acid (CID 11794320) is 13-hept-6-enoxy-4,8,12-trimethyl-13-oxotridecanoic acid.
What is the SMILES notation for 13-hept-6-enoxy-4,8,12-trimethyl-13-oxotridecanoic acid?
The canonical SMILES for 13-hept-6-enoxy-4,8,12-trimethyl-13-oxotridecanoic acid is C=CCCCCCOC(=O)C(C)CCCC(C)CCCC(C)CCC(=O)O.
What is the InChIKey of 13-hept-6-enoxy-4,8,12-trimethyl-13-oxotridecanoic acid?
The InChIKey is PASMASQJCDKBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O4/c1-5-6-7-8-9-18-27-23(26)21(4)15-11-14-19(2)12-10-13-20(3)16-17-22(24)25/h5,19-21H,1,6-18H2,2-4H3,(H,24,25).
What are the key properties of 13-hept-6-enoxy-4,8,12-trimethyl-13-oxotridecanoic acid?
13-hept-6-enoxy-4,8,12-trimethyl-13-oxotridecanoic acid has a molecular weight of 382.59 g/mol, XLogP of 6.39, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-hept-6-enoxy-4,8,12-trimethyl-13-oxotridecanoic acid is sourced from PubChem (CID 11794320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).