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

C9H17O6P — CID 11139603

IUPAC2-[[hydroxy(propyl)phosphoryl]methyl]pentanedioic acid
SMILESCCCP(=O)(O)CC(CCC(=O)O)C(=O)O
InChIInChI=1S/C9H17O6P/c1-2-5-16(14,15)6-7(9(12)13)3-4-8(10)11/h7H,2-6H2,1H3,(H,10,11)(H,12,13)(H,14,15)
InChIKeyIKWYHDVSCUMYSM-UHFFFAOYSA-N
MW252.20 g/mol
LogP1.23
Rot. Bonds8

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

2-[[hydroxy(propyl)phosphoryl]methyl]pentanedioic acid (PubChem CID 11139603) has the molecular formula C9H17O6P and a molecular weight of 252.20 g/mol. Its IUPAC name is 2-[[hydroxy(propyl)phosphoryl]methyl]pentanedioic acid.

Molecular Properties

Compound Name2-[[hydroxy(propyl)phosphoryl]methyl]pentanedioic acid
PubChem CID11139603
Molecular FormulaC9H17O6P
Molecular Weight252.20 g/mol
Exact Mass252.08
IUPAC Name2-[[hydroxy(propyl)phosphoryl]methyl]pentanedioic acid
SMILESCCCP(=O)(O)CC(CCC(=O)O)C(=O)O
InChIInChI=1S/C9H17O6P/c1-2-5-16(14,15)6-7(9(12)13)3-4-8(10)11/h7H,2-6H2,1H3,(H,10,11)(H,12,13)(H,14,15)
InChIKeyIKWYHDVSCUMYSM-UHFFFAOYSA-N
XLogP1.23
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.20
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[hydroxy(propyl)phosphoryl]methyl]pentanedioic acid?
The IUPAC name of 2-[[hydroxy(propyl)phosphoryl]methyl]pentanedioic acid (CID 11139603) is 2-[[hydroxy(propyl)phosphoryl]methyl]pentanedioic acid.
What is the SMILES notation for 2-[[hydroxy(propyl)phosphoryl]methyl]pentanedioic acid?
The canonical SMILES for 2-[[hydroxy(propyl)phosphoryl]methyl]pentanedioic acid is CCCP(=O)(O)CC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[hydroxy(propyl)phosphoryl]methyl]pentanedioic acid?
The InChIKey is IKWYHDVSCUMYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17O6P/c1-2-5-16(14,15)6-7(9(12)13)3-4-8(10)11/h7H,2-6H2,1H3,(H,10,11)(H,12,13)(H,14,15).
What are the key properties of 2-[[hydroxy(propyl)phosphoryl]methyl]pentanedioic acid?
2-[[hydroxy(propyl)phosphoryl]methyl]pentanedioic acid has a molecular weight of 252.20 g/mol, XLogP of 1.23, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[hydroxy(propyl)phosphoryl]methyl]pentanedioic acid is sourced from PubChem (CID 11139603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).