[2-(carboxymethyl)-4-dodecoxy-2-hydroxy-4-oxobutanoyl]oxy-trioctylphosphanium

C42H82O7P+ — CID 174774210

IUPAC[2-(carboxymethyl)-4-dodecoxy-2-hydroxy-4-oxobutanoyl]oxy-trioctylphosphanium
SMILESCCCCCCCCCCCCOC(=O)CC(O)(CC(=O)O)C(=O)O[P+](CCCCCCCC)(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C42H81O7P/c1-5-9-13-17-21-22-23-24-25-29-33-48-40(45)38-42(47,37-39(43)44)41(46)49-50(34-30-26-18-14-10-6-2,35-31-27-19-15-11-7-3)36-32-28-20-16-12-8-4/h47H,5-38H2,1-4H3/p+1
InChIKeyXEJSQHSDJCAJIB-UHFFFAOYSA-O
MW730.08 g/mol
LogP12.60
Rot. Bonds38

About [2-(carboxymethyl)-4-dodecoxy-2-hydroxy-4-oxobutanoyl]oxy-trioctylphosphanium

[2-(carboxymethyl)-4-dodecoxy-2-hydroxy-4-oxobutanoyl]oxy-trioctylphosphanium (PubChem CID 174774210) has the molecular formula C42H82O7P+ and a molecular weight of 730.08 g/mol. Its IUPAC name is [2-(carboxymethyl)-4-dodecoxy-2-hydroxy-4-oxobutanoyl]oxy-trioctylphosphanium.

Molecular Properties

Compound Name[2-(carboxymethyl)-4-dodecoxy-2-hydroxy-4-oxobutanoyl]oxy-trioctylphosphanium
PubChem CID174774210
Molecular FormulaC42H82O7P+
Molecular Weight730.08 g/mol
Exact Mass729.58
IUPAC Name[2-(carboxymethyl)-4-dodecoxy-2-hydroxy-4-oxobutanoyl]oxy-trioctylphosphanium
SMILESCCCCCCCCCCCCOC(=O)CC(O)(CC(=O)O)C(=O)O[P+](CCCCCCCC)(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C42H81O7P/c1-5-9-13-17-21-22-23-24-25-29-33-48-40(45)38-42(47,37-39(43)44)41(46)49-50(34-30-26-18-14-10-6-2,35-31-27-19-15-11-7-3)36-32-28-20-16-12-8-4/h47H,5-38H2,1-4H3/p+1
InChIKeyXEJSQHSDJCAJIB-UHFFFAOYSA-O
XLogP12.60
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds38
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.08
LogP ≤ 512.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-(carboxymethyl)-4-dodecoxy-2-hydroxy-4-oxobutanoyl]oxy-trioctylphosphanium 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

2-(2-hexacosoxy-2-oxoethyl)-2-hydroxybutanedioic acid
CID 175138993
2-hydroxy-2-(2-oxo-2-tetracosoxyethyl)butanedioic acid
CID 175141883
3-acetyloxycarbonyl-3-hydroxy-5-octoxy-5-oxopentanoic acid
CID 22395602
triundecyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 121388150
potassium;hydride;2-hydroxy-2-(2-oxo-2-tetracosoxyethyl)butanedioic acid
CID 175141882
2-O-butyl 1-O,3-O-diheptyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 126563397
2-[2-(6-butyldecoxy)-2-oxoethyl]-2-hydroxybutanedioic acid
CID 167434714
3-[4-[2-(carboxymethyl)-4-dodecoxy-2-hydroxy-4-oxobutanoyl]oxy-4-oxo-3-sulfobutanoyl]oxycarbonyl-5-dodecoxy-3-hydroxy-5-oxopentanoic acid
CID 174616246
dioctyl butanedioate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 175125683
1-O,3-O-diheptyl 2-O-(2-methylhexyl) 2-hydroxypropane-1,2,3-tricarboxylate
CID 155602600
2-(2-butoxy-2-oxoethyl)-4-decoxy-2-hydroxy-4-oxobutanoic acid
CID 150169432
tris(4-tridecanoyloxybutyl) 2-hydroxypropane-1,2,3-tricarboxylate
CID 176560982

Frequently Asked Questions

What is the IUPAC name of [2-(carboxymethyl)-4-dodecoxy-2-hydroxy-4-oxobutanoyl]oxy-trioctylphosphanium?
The IUPAC name of [2-(carboxymethyl)-4-dodecoxy-2-hydroxy-4-oxobutanoyl]oxy-trioctylphosphanium (CID 174774210) is [2-(carboxymethyl)-4-dodecoxy-2-hydroxy-4-oxobutanoyl]oxy-trioctylphosphanium.
What is the SMILES notation for [2-(carboxymethyl)-4-dodecoxy-2-hydroxy-4-oxobutanoyl]oxy-trioctylphosphanium?
The canonical SMILES for [2-(carboxymethyl)-4-dodecoxy-2-hydroxy-4-oxobutanoyl]oxy-trioctylphosphanium is CCCCCCCCCCCCOC(=O)CC(O)(CC(=O)O)C(=O)O[P+](CCCCCCCC)(CCCCCCCC)CCCCCCCC.
What is the InChIKey of [2-(carboxymethyl)-4-dodecoxy-2-hydroxy-4-oxobutanoyl]oxy-trioctylphosphanium?
The InChIKey is XEJSQHSDJCAJIB-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H81O7P/c1-5-9-13-17-21-22-23-24-25-29-33-48-40(45)38-42(47,37-39(43)44)41(46)49-50(34-30-26-18-14-10-6-2,35-31-27-19-15-11-7-3)36-32-28-20-16-12-8-4/h47H,5-38H2,1-4H3/p+1.
What are the key properties of [2-(carboxymethyl)-4-dodecoxy-2-hydroxy-4-oxobutanoyl]oxy-trioctylphosphanium?
[2-(carboxymethyl)-4-dodecoxy-2-hydroxy-4-oxobutanoyl]oxy-trioctylphosphanium has a molecular weight of 730.08 g/mol, XLogP of 12.60, 38 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(carboxymethyl)-4-dodecoxy-2-hydroxy-4-oxobutanoyl]oxy-trioctylphosphanium is sourced from PubChem (CID 174774210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).