2-[[4-carboxybutyl(hydroxy)phosphoryl]methyl]pentanedioic acid

C11H19O8P — CID 88884036

IUPAC2-[[4-carboxybutyl(hydroxy)phosphoryl]methyl]pentanedioic acid
SMILESO=C(O)CCCCP(=O)(O)CC(CCC(=O)O)C(=O)O
InChIInChI=1S/C11H19O8P/c12-9(13)3-1-2-6-20(18,19)7-8(11(16)17)4-5-10(14)15/h8H,1-7H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)
InChIKeyZCOQJHDZXLVGOH-UHFFFAOYSA-N
MW310.24 g/mol
LogP1.08
Rot. Bonds11

About 2-[[4-carboxybutyl(hydroxy)phosphoryl]methyl]pentanedioic acid

2-[[4-carboxybutyl(hydroxy)phosphoryl]methyl]pentanedioic acid (PubChem CID 88884036) has the molecular formula C11H19O8P and a molecular weight of 310.24 g/mol. Its IUPAC name is 2-[[4-carboxybutyl(hydroxy)phosphoryl]methyl]pentanedioic acid.

Molecular Properties

Compound Name2-[[4-carboxybutyl(hydroxy)phosphoryl]methyl]pentanedioic acid
PubChem CID88884036
Molecular FormulaC11H19O8P
Molecular Weight310.24 g/mol
Exact Mass310.08
IUPAC Name2-[[4-carboxybutyl(hydroxy)phosphoryl]methyl]pentanedioic acid
SMILESO=C(O)CCCCP(=O)(O)CC(CCC(=O)O)C(=O)O
InChIInChI=1S/C11H19O8P/c12-9(13)3-1-2-6-20(18,19)7-8(11(16)17)4-5-10(14)15/h8H,1-7H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)
InChIKeyZCOQJHDZXLVGOH-UHFFFAOYSA-N
XLogP1.08
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.24
LogP ≤ 51.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[4-carboxybutyl(hydroxy)phosphoryl]methyl]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

5-amino-2-[[hydroxy(nonyl)phosphoryl]methyl]-5-oxopentanoic acid
CID 58610822
2-[[hydroxy-[3-oxo-3-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]hydrazinyl]propyl]phosphoryl]methyl]pentanedioic acid
CID 23629841
octane-1,3,6,8-tetracarboxylic acid
CID 89155877
2-[3-[hydroxy(methyl)phosphoryl]propyl]hexanedioic acid
CID 87930790
10-phosphonodecanoic acid
CID 87400342
33-phosphonotritriacontanoic acid
CID 87686825
17-phosphonoheptadecanoic acid
CID 87457522
henicosane-1,11,21-tricarboxylic acid
CID 12632759
2-[[hexa-2,4-dien-3-yloxymethyl(hydroxy)phosphoryl]methyl]pentanedioic acid
CID 91192235
2-[[2-carboxypropyl(hydroxy)phosphoryl]methyl]pentanedioic acid;2-methyl-3-[methyl(2-methylpentyl)phosphoryl]propanoic acid
CID 90997492
2-[[[2-[fluoro-bis(phosphanyl)methyl]phenyl]methyl-hydroxyphosphoryl]methyl]pentanedioic acid
CID 142037529
2-(diethoxyphosphorylmethyl)pentanedioic acid
CID 118871925

Frequently Asked Questions

What is the IUPAC name of 2-[[4-carboxybutyl(hydroxy)phosphoryl]methyl]pentanedioic acid?
The IUPAC name of 2-[[4-carboxybutyl(hydroxy)phosphoryl]methyl]pentanedioic acid (CID 88884036) is 2-[[4-carboxybutyl(hydroxy)phosphoryl]methyl]pentanedioic acid.
What is the SMILES notation for 2-[[4-carboxybutyl(hydroxy)phosphoryl]methyl]pentanedioic acid?
The canonical SMILES for 2-[[4-carboxybutyl(hydroxy)phosphoryl]methyl]pentanedioic acid is O=C(O)CCCCP(=O)(O)CC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[4-carboxybutyl(hydroxy)phosphoryl]methyl]pentanedioic acid?
The InChIKey is ZCOQJHDZXLVGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19O8P/c12-9(13)3-1-2-6-20(18,19)7-8(11(16)17)4-5-10(14)15/h8H,1-7H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19).
What are the key properties of 2-[[4-carboxybutyl(hydroxy)phosphoryl]methyl]pentanedioic acid?
2-[[4-carboxybutyl(hydroxy)phosphoryl]methyl]pentanedioic acid has a molecular weight of 310.24 g/mol, XLogP of 1.08, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-carboxybutyl(hydroxy)phosphoryl]methyl]pentanedioic acid is sourced from PubChem (CID 88884036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).