2-[1-[hydroxy-[(4-methylphenyl)methyl]phosphoryl]but-3-enyl]pentanedioic acid

C17H23O6P — CID 19357761

IUPAC2-[1-[hydroxy-[(4-methylphenyl)methyl]phosphoryl]but-3-enyl]pentanedioic acid
SMILESC=CCC(C(CCC(=O)O)C(=O)O)P(=O)(O)Cc1ccc(C)cc1
InChIInChI=1S/C17H23O6P/c1-3-4-15(14(17(20)21)9-10-16(18)19)24(22,23)11-13-7-5-12(2)6-8-13/h3,5-8,14-15H,1,4,9-11H2,2H3,(H,18,19)(H,20,21)(H,22,23)
InChIKeyZCIUJTQADZXCRD-UHFFFAOYSA-N
MW354.34 g/mol
LogP3.28
Rot. Bonds10

About 2-[1-[hydroxy-[(4-methylphenyl)methyl]phosphoryl]but-3-enyl]pentanedioic acid

2-[1-[hydroxy-[(4-methylphenyl)methyl]phosphoryl]but-3-enyl]pentanedioic acid (PubChem CID 19357761) has the molecular formula C17H23O6P and a molecular weight of 354.34 g/mol. Its IUPAC name is 2-[1-[hydroxy-[(4-methylphenyl)methyl]phosphoryl]but-3-enyl]pentanedioic acid.

Molecular Properties

Compound Name2-[1-[hydroxy-[(4-methylphenyl)methyl]phosphoryl]but-3-enyl]pentanedioic acid
PubChem CID19357761
Molecular FormulaC17H23O6P
Molecular Weight354.34 g/mol
Exact Mass354.12
IUPAC Name2-[1-[hydroxy-[(4-methylphenyl)methyl]phosphoryl]but-3-enyl]pentanedioic acid
SMILESC=CCC(C(CCC(=O)O)C(=O)O)P(=O)(O)Cc1ccc(C)cc1
InChIInChI=1S/C17H23O6P/c1-3-4-15(14(17(20)21)9-10-16(18)19)24(22,23)11-13-7-5-12(2)6-8-13/h3,5-8,14-15H,1,4,9-11H2,2H3,(H,18,19)(H,20,21)(H,22,23)
InChIKeyZCIUJTQADZXCRD-UHFFFAOYSA-N
XLogP3.28
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.34
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[1-[hydroxy-[(4-methylphenyl)methyl]phosphoryl]but-3-enyl]pentanedioic 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

2-[1-[benzyl(hydroxy)phosphoryl]but-2-enyl]pentanedioic acid
CID 54066349
2-[2-(4-iodophenyl)-1-phosphonoethyl]pentanedioic acid
CID 67061779
2-[1-[hydroxy-[[3-(trifluoromethyl)phenyl]methyl]phosphoryl]ethyl]pentanedioic acid
CID 19357676
2-[2-[benzyl(hydroxy)phosphoryl]propyl]pentanedioic acid
CID 19357697
(4-methylphenyl)methylphosphonic acid
CID 2773801
2-[(4-methylphenyl)methylamino]pentanedioic acid
CID 82364145
2-[1-[hydroxy(1-phenylethyl)phosphoryl]ethyl]pentanedioic acid
CID 19357738
3-[hydroxy-(4-methylphenyl)phosphoryl]propanoic acid
CID 19011091
4-[(4-methylphenyl)methyl-prop-2-enylamino]butanoic acid
CID 134701133
dodecanedioic acid;1,4-xylene
CID 66586315
2-[(4-ethenylphenyl)methyl]-3-[2-(4-methylphenyl)ethyl]butanedioic acid
CID 89151072
2-[1-[hydroxy-[hydroxy(phenyl)methyl]phosphoryl]but-2-enyl]pentanedioic acid
CID 54370789

Frequently Asked Questions

What is the IUPAC name of 2-[1-[hydroxy-[(4-methylphenyl)methyl]phosphoryl]but-3-enyl]pentanedioic acid?
The IUPAC name of 2-[1-[hydroxy-[(4-methylphenyl)methyl]phosphoryl]but-3-enyl]pentanedioic acid (CID 19357761) is 2-[1-[hydroxy-[(4-methylphenyl)methyl]phosphoryl]but-3-enyl]pentanedioic acid.
What is the SMILES notation for 2-[1-[hydroxy-[(4-methylphenyl)methyl]phosphoryl]but-3-enyl]pentanedioic acid?
The canonical SMILES for 2-[1-[hydroxy-[(4-methylphenyl)methyl]phosphoryl]but-3-enyl]pentanedioic acid is C=CCC(C(CCC(=O)O)C(=O)O)P(=O)(O)Cc1ccc(C)cc1.
What is the InChIKey of 2-[1-[hydroxy-[(4-methylphenyl)methyl]phosphoryl]but-3-enyl]pentanedioic acid?
The InChIKey is ZCIUJTQADZXCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23O6P/c1-3-4-15(14(17(20)21)9-10-16(18)19)24(22,23)11-13-7-5-12(2)6-8-13/h3,5-8,14-15H,1,4,9-11H2,2H3,(H,18,19)(H,20,21)(H,22,23).
What are the key properties of 2-[1-[hydroxy-[(4-methylphenyl)methyl]phosphoryl]but-3-enyl]pentanedioic acid?
2-[1-[hydroxy-[(4-methylphenyl)methyl]phosphoryl]but-3-enyl]pentanedioic acid has a molecular weight of 354.34 g/mol, XLogP of 3.28, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[hydroxy-[(4-methylphenyl)methyl]phosphoryl]but-3-enyl]pentanedioic acid is sourced from PubChem (CID 19357761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).