2-[1-[benzyl(hydroxy)phosphoryl]but-2-enyl]pentanedioic acid

C16H21O6P — CID 54066349

IUPAC2-[1-[benzyl(hydroxy)phosphoryl]but-2-enyl]pentanedioic acid
SMILESCC=CC(C(CCC(=O)O)C(=O)O)P(=O)(O)Cc1ccccc1
InChIInChI=1S/C16H21O6P/c1-2-6-14(13(16(19)20)9-10-15(17)18)23(21,22)11-12-7-4-3-5-8-12/h2-8,13-14H,9-11H2,1H3,(H,17,18)(H,19,20)(H,21,22)
InChIKeyMDGORJFTDQJNSF-UHFFFAOYSA-N
MW340.31 g/mol
LogP2.97
Rot. Bonds9

About 2-[1-[benzyl(hydroxy)phosphoryl]but-2-enyl]pentanedioic acid

2-[1-[benzyl(hydroxy)phosphoryl]but-2-enyl]pentanedioic acid (PubChem CID 54066349) has the molecular formula C16H21O6P and a molecular weight of 340.31 g/mol. Its IUPAC name is 2-[1-[benzyl(hydroxy)phosphoryl]but-2-enyl]pentanedioic acid.

Molecular Properties

Compound Name2-[1-[benzyl(hydroxy)phosphoryl]but-2-enyl]pentanedioic acid
PubChem CID54066349
Molecular FormulaC16H21O6P
Molecular Weight340.31 g/mol
Exact Mass340.11
IUPAC Name2-[1-[benzyl(hydroxy)phosphoryl]but-2-enyl]pentanedioic acid
SMILESCC=CC(C(CCC(=O)O)C(=O)O)P(=O)(O)Cc1ccccc1
InChIInChI=1S/C16H21O6P/c1-2-6-14(13(16(19)20)9-10-15(17)18)23(21,22)11-12-7-4-3-5-8-12/h2-8,13-14H,9-11H2,1H3,(H,17,18)(H,19,20)(H,21,22)
InChIKeyMDGORJFTDQJNSF-UHFFFAOYSA-N
XLogP2.97
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 52.97
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-[benzyl(hydroxy)phosphoryl]but-2-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-[hydroxy-[hydroxy(phenyl)methyl]phosphoryl]but-2-enyl]pentanedioic acid
CID 54370789
2-[2-[benzyl(hydroxy)phosphoryl]propyl]pentanedioic acid
CID 19357697
2-[1-[hydroxy-[(4-methylphenyl)methyl]phosphoryl]but-3-enyl]pentanedioic acid
CID 19357761
2-[1-[hydroxy-[[3-(trifluoromethyl)phenyl]methyl]phosphoryl]ethyl]pentanedioic acid
CID 19357676
2-[1-[hydroxy(1-phenylethyl)phosphoryl]ethyl]pentanedioic acid
CID 19357738
(2R,3R)-2,3-dibenzylhexanedioic acid
CID 172870209
2-[1-[hydroxy(pyridin-2-yl)phosphoryl]ethyl]pentanedioic acid
CID 19357725
(4R)-4-(tert-butylsulfinylamino)-4-[hydroxy(2-phenylethyl)phosphoryl]butanoic acid
CID 166771339
(Z)-2-benzylpent-3-enoic acid
CID 67132273
2-[1-[hydroxy-[methoxy(phenyl)methyl]phosphoryl]ethyl]pentanedioic acid
CID 70267801
3-[benzyl(hydroxy)phosphoryl]-4,4-dimethyl-2-(2-phenylpropyl)pentanoic acid
CID 19357795
2-[[hydroxy(phenylmethoxy)phosphoryl]methyl]pentanedioic acid
CID 10448434

Frequently Asked Questions

What is the IUPAC name of 2-[1-[benzyl(hydroxy)phosphoryl]but-2-enyl]pentanedioic acid?
The IUPAC name of 2-[1-[benzyl(hydroxy)phosphoryl]but-2-enyl]pentanedioic acid (CID 54066349) is 2-[1-[benzyl(hydroxy)phosphoryl]but-2-enyl]pentanedioic acid.
What is the SMILES notation for 2-[1-[benzyl(hydroxy)phosphoryl]but-2-enyl]pentanedioic acid?
The canonical SMILES for 2-[1-[benzyl(hydroxy)phosphoryl]but-2-enyl]pentanedioic acid is CC=CC(C(CCC(=O)O)C(=O)O)P(=O)(O)Cc1ccccc1.
What is the InChIKey of 2-[1-[benzyl(hydroxy)phosphoryl]but-2-enyl]pentanedioic acid?
The InChIKey is MDGORJFTDQJNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21O6P/c1-2-6-14(13(16(19)20)9-10-15(17)18)23(21,22)11-12-7-4-3-5-8-12/h2-8,13-14H,9-11H2,1H3,(H,17,18)(H,19,20)(H,21,22).
What are the key properties of 2-[1-[benzyl(hydroxy)phosphoryl]but-2-enyl]pentanedioic acid?
2-[1-[benzyl(hydroxy)phosphoryl]but-2-enyl]pentanedioic acid has a molecular weight of 340.31 g/mol, XLogP of 2.97, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[benzyl(hydroxy)phosphoryl]but-2-enyl]pentanedioic acid is sourced from PubChem (CID 54066349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).