2-[2-[benzyl(hydroxy)phosphoryl]propyl]pentanedioic acid

C15H21O6P — CID 19357697

IUPAC2-[2-[benzyl(hydroxy)phosphoryl]propyl]pentanedioic acid
SMILESCC(CC(CCC(=O)O)C(=O)O)P(=O)(O)Cc1ccccc1
InChIInChI=1S/C15H21O6P/c1-11(9-13(15(18)19)7-8-14(16)17)22(20,21)10-12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3,(H,16,17)(H,18,19)(H,20,21)
InChIKeyZESXUVOYSOPBPM-UHFFFAOYSA-N
MW328.30 g/mol
LogP2.80
Rot. Bonds9

About 2-[2-[benzyl(hydroxy)phosphoryl]propyl]pentanedioic acid

2-[2-[benzyl(hydroxy)phosphoryl]propyl]pentanedioic acid (PubChem CID 19357697) has the molecular formula C15H21O6P and a molecular weight of 328.30 g/mol. Its IUPAC name is 2-[2-[benzyl(hydroxy)phosphoryl]propyl]pentanedioic acid.

Molecular Properties

Compound Name2-[2-[benzyl(hydroxy)phosphoryl]propyl]pentanedioic acid
PubChem CID19357697
Molecular FormulaC15H21O6P
Molecular Weight328.30 g/mol
Exact Mass328.11
IUPAC Name2-[2-[benzyl(hydroxy)phosphoryl]propyl]pentanedioic acid
SMILESCC(CC(CCC(=O)O)C(=O)O)P(=O)(O)Cc1ccccc1
InChIInChI=1S/C15H21O6P/c1-11(9-13(15(18)19)7-8-14(16)17)22(20,21)10-12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3,(H,16,17)(H,18,19)(H,20,21)
InChIKeyZESXUVOYSOPBPM-UHFFFAOYSA-N
XLogP2.80
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.30
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[hydroxy(phenylmethoxy)phosphoryl]methyl]pentanedioic acid
CID 10448434
2-[1-[benzyl(hydroxy)phosphoryl]but-2-enyl]pentanedioic acid
CID 54066349
4-(2-carboxyethylcarbamoyl)-6-phenyl-2-(2-phenylethyl)hexanoic acid
CID 14557712
2-[[benzyl(propanoyloxymethoxy)phosphoryl]methyl]pentanedioic acid
CID 22466181
2-[[(benzylamino)methyl-methylphosphoryl]methyl]pentanedioic acid
CID 21338253
2-[[(2-fluorophenyl)-hydroxyphosphoryl]methyl]pentanedioic acid
CID 151105625
2-[1-[hydroxy-[[3-(trifluoromethyl)phenyl]methyl]phosphoryl]ethyl]pentanedioic acid
CID 19357676
(4S)-4-methyl-5-phenylpentanoic acid
CID 6995676
4-benzoyl-2-ethylheptanedioic acid
CID 175038152
2-[1-[hydroxy(1-phenylethyl)phosphoryl]ethyl]pentanedioic acid
CID 19357738
(3R,5R,7R)-octane-1,3,5,7-tetracarboxylic acid
CID 91799587
3-[benzyl(hydroxy)phosphoryl]-4,4-dimethyl-2-(2-phenylpropyl)pentanoic acid
CID 19357795

Frequently Asked Questions

What is the IUPAC name of 2-[2-[benzyl(hydroxy)phosphoryl]propyl]pentanedioic acid?
The IUPAC name of 2-[2-[benzyl(hydroxy)phosphoryl]propyl]pentanedioic acid (CID 19357697) is 2-[2-[benzyl(hydroxy)phosphoryl]propyl]pentanedioic acid.
What is the SMILES notation for 2-[2-[benzyl(hydroxy)phosphoryl]propyl]pentanedioic acid?
The canonical SMILES for 2-[2-[benzyl(hydroxy)phosphoryl]propyl]pentanedioic acid is CC(CC(CCC(=O)O)C(=O)O)P(=O)(O)Cc1ccccc1.
What is the InChIKey of 2-[2-[benzyl(hydroxy)phosphoryl]propyl]pentanedioic acid?
The InChIKey is ZESXUVOYSOPBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21O6P/c1-11(9-13(15(18)19)7-8-14(16)17)22(20,21)10-12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3,(H,16,17)(H,18,19)(H,20,21).
What are the key properties of 2-[2-[benzyl(hydroxy)phosphoryl]propyl]pentanedioic acid?
2-[2-[benzyl(hydroxy)phosphoryl]propyl]pentanedioic acid has a molecular weight of 328.30 g/mol, XLogP of 2.80, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[benzyl(hydroxy)phosphoryl]propyl]pentanedioic acid is sourced from PubChem (CID 19357697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).