2-octadec-9-enoxy-2-octadec-9-enylbutanedioic acid

C40H74O5 — CID 54201010

IUPAC2-octadec-9-enoxy-2-octadec-9-enylbutanedioic acid
SMILESCCCCCCCCC=CCCCCCCCCOC(CCCCCCCCC=CCCCCCCCC)(CC(=O)O)C(=O)O
InChIInChI=1S/C40H74O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(39(43)44,37-38(41)42)45-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-37H2,1-2H3,(H,41,42)(H,43,44)
InChIKeyPPFWJKOCBHMXSF-UHFFFAOYSA-N
MW635.03 g/mol
LogP12.77
Rot. Bonds36

About 2-octadec-9-enoxy-2-octadec-9-enylbutanedioic acid

2-octadec-9-enoxy-2-octadec-9-enylbutanedioic acid (PubChem CID 54201010) has the molecular formula C40H74O5 and a molecular weight of 635.03 g/mol. Its IUPAC name is 2-octadec-9-enoxy-2-octadec-9-enylbutanedioic acid.

Molecular Properties

Compound Name2-octadec-9-enoxy-2-octadec-9-enylbutanedioic acid
PubChem CID54201010
Molecular FormulaC40H74O5
Molecular Weight635.03 g/mol
Exact Mass634.55
IUPAC Name2-octadec-9-enoxy-2-octadec-9-enylbutanedioic acid
SMILESCCCCCCCCC=CCCCCCCCCOC(CCCCCCCCC=CCCCCCCCC)(CC(=O)O)C(=O)O
InChIInChI=1S/C40H74O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(39(43)44,37-38(41)42)45-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-37H2,1-2H3,(H,41,42)(H,43,44)
InChIKeyPPFWJKOCBHMXSF-UHFFFAOYSA-N
XLogP12.77
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.03
LogP ≤ 512.77
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'}

Analyze 2-octadec-9-enoxy-2-octadec-9-enylbutanedioic 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 2-octadec-9-enoxy-2-octadec-9-enylbutanedioic acid?
The IUPAC name of 2-octadec-9-enoxy-2-octadec-9-enylbutanedioic acid (CID 54201010) is 2-octadec-9-enoxy-2-octadec-9-enylbutanedioic acid.
What is the SMILES notation for 2-octadec-9-enoxy-2-octadec-9-enylbutanedioic acid?
The canonical SMILES for 2-octadec-9-enoxy-2-octadec-9-enylbutanedioic acid is CCCCCCCCC=CCCCCCCCCOC(CCCCCCCCC=CCCCCCCCC)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-octadec-9-enoxy-2-octadec-9-enylbutanedioic acid?
The InChIKey is PPFWJKOCBHMXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H74O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(39(43)44,37-38(41)42)45-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-37H2,1-2H3,(H,41,42)(H,43,44).
What are the key properties of 2-octadec-9-enoxy-2-octadec-9-enylbutanedioic acid?
2-octadec-9-enoxy-2-octadec-9-enylbutanedioic acid has a molecular weight of 635.03 g/mol, XLogP of 12.77, 36 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octadec-9-enoxy-2-octadec-9-enylbutanedioic acid is sourced from PubChem (CID 54201010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).