di(octadec-9-enoyl)phosphinic acid

C36H67O4P — CID 173143631

IUPACdi(octadec-9-enoyl)phosphinic acid
SMILESCCCCCCCCC=CCCCCCCCC(=O)P(=O)(O)C(=O)CCCCCCCC=CCCCCCCCC
InChIInChI=1S/C36H67O4P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(37)41(39,40)36(38)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-34H2,1-2H3,(H,39,40)
InChIKeyLTAPKOCKMHLGAX-UHFFFAOYSA-N
MW594.90 g/mol
LogP12.39
Rot. Bonds32

About di(octadec-9-enoyl)phosphinic acid

di(octadec-9-enoyl)phosphinic acid (PubChem CID 173143631) has the molecular formula C36H67O4P and a molecular weight of 594.90 g/mol. Its IUPAC name is di(octadec-9-enoyl)phosphinic acid.

Molecular Properties

Compound Namedi(octadec-9-enoyl)phosphinic acid
PubChem CID173143631
Molecular FormulaC36H67O4P
Molecular Weight594.90 g/mol
Exact Mass594.48
IUPAC Namedi(octadec-9-enoyl)phosphinic acid
SMILESCCCCCCCCC=CCCCCCCCC(=O)P(=O)(O)C(=O)CCCCCCCC=CCCCCCCCC
InChIInChI=1S/C36H67O4P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(37)41(39,40)36(38)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-34H2,1-2H3,(H,39,40)
InChIKeyLTAPKOCKMHLGAX-UHFFFAOYSA-N
XLogP12.39
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.90
LogP ≤ 512.39
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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze di(octadec-9-enoyl)phosphinic acid with MolForge

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

Launch Full Analysis

Related Compounds

tetradec-9-enoylphosphonic acid
CID 173391216
(Z)-1-diethylphosphoryloctadec-9-en-1-one
CID 140994717
(Z)-hexadec-9-enoic acid;phosphoric acid
CID 155410980
bis((Z)-octadec-9-enoic acid);phosphoric acid
CID 175722517
(Z)-N,N-diethyloctadec-9-enamide;phosphoric acid
CID 172720663
(E)-tetradec-5-enoate
CID 22378170
(E)-triacont-15-enoate
CID 59800253
hexakis((Z)-octadec-9-enoate);uranium
CID 173422763
tris((Z)-icos-11-enoate);neodymium(3+)
CID 175691985
(E)-triacont-15-ene-8,23-dione
CID 11849500
phosphono docos-13-enoate
CID 173153244
(Z)-N,N-dimethyloctadec-9-enamide;phosphoric acid
CID 174485021

Frequently Asked Questions

What is the IUPAC name of di(octadec-9-enoyl)phosphinic acid?
The IUPAC name of di(octadec-9-enoyl)phosphinic acid (CID 173143631) is di(octadec-9-enoyl)phosphinic acid.
What is the SMILES notation for di(octadec-9-enoyl)phosphinic acid?
The canonical SMILES for di(octadec-9-enoyl)phosphinic acid is CCCCCCCCC=CCCCCCCCC(=O)P(=O)(O)C(=O)CCCCCCCC=CCCCCCCCC.
What is the InChIKey of di(octadec-9-enoyl)phosphinic acid?
The InChIKey is LTAPKOCKMHLGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H67O4P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(37)41(39,40)36(38)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-34H2,1-2H3,(H,39,40).
What are the key properties of di(octadec-9-enoyl)phosphinic acid?
di(octadec-9-enoyl)phosphinic acid has a molecular weight of 594.90 g/mol, XLogP of 12.39, 32 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for di(octadec-9-enoyl)phosphinic acid is sourced from PubChem (CID 173143631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).