3-(carboxymethyl)-3-(3-phosphonopropyl)pentanedioic acid

C10H17O9P — CID 18175797

IUPAC3-(carboxymethyl)-3-(3-phosphonopropyl)pentanedioic acid
SMILESO=C(O)CC(CCCP(=O)(O)O)(CC(=O)O)CC(=O)O
InChIInChI=1S/C10H17O9P/c11-7(12)4-10(5-8(13)14,6-9(15)16)2-1-3-20(17,18)19/h1-6H2,(H,11,12)(H,13,14)(H,15,16)(H2,17,18,19)
InChIKeyZROKIFSIHNMCGS-UHFFFAOYSA-N
MW312.21 g/mol
LogP0.35
Rot. Bonds10

About 3-(carboxymethyl)-3-(3-phosphonopropyl)pentanedioic acid

3-(carboxymethyl)-3-(3-phosphonopropyl)pentanedioic acid (PubChem CID 18175797) has the molecular formula C10H17O9P and a molecular weight of 312.21 g/mol. Its IUPAC name is 3-(carboxymethyl)-3-(3-phosphonopropyl)pentanedioic acid.

Molecular Properties

Compound Name3-(carboxymethyl)-3-(3-phosphonopropyl)pentanedioic acid
PubChem CID18175797
Molecular FormulaC10H17O9P
Molecular Weight312.21 g/mol
Exact Mass312.06
IUPAC Name3-(carboxymethyl)-3-(3-phosphonopropyl)pentanedioic acid
SMILESO=C(O)CC(CCCP(=O)(O)O)(CC(=O)O)CC(=O)O
InChIInChI=1S/C10H17O9P/c11-7(12)4-10(5-8(13)14,6-9(15)16)2-1-3-20(17,18)19/h1-6H2,(H,11,12)(H,13,14)(H,15,16)(H2,17,18,19)
InChIKeyZROKIFSIHNMCGS-UHFFFAOYSA-N
XLogP0.35
TPSA169.43 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 50.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethyl)-3-(3-phosphonopropyl)pentanedioic acid?
The IUPAC name of 3-(carboxymethyl)-3-(3-phosphonopropyl)pentanedioic acid (CID 18175797) is 3-(carboxymethyl)-3-(3-phosphonopropyl)pentanedioic acid.
What is the SMILES notation for 3-(carboxymethyl)-3-(3-phosphonopropyl)pentanedioic acid?
The canonical SMILES for 3-(carboxymethyl)-3-(3-phosphonopropyl)pentanedioic acid is O=C(O)CC(CCCP(=O)(O)O)(CC(=O)O)CC(=O)O.
What is the InChIKey of 3-(carboxymethyl)-3-(3-phosphonopropyl)pentanedioic acid?
The InChIKey is ZROKIFSIHNMCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17O9P/c11-7(12)4-10(5-8(13)14,6-9(15)16)2-1-3-20(17,18)19/h1-6H2,(H,11,12)(H,13,14)(H,15,16)(H2,17,18,19).
What are the key properties of 3-(carboxymethyl)-3-(3-phosphonopropyl)pentanedioic acid?
3-(carboxymethyl)-3-(3-phosphonopropyl)pentanedioic acid has a molecular weight of 312.21 g/mol, XLogP of 0.35, 10 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethyl)-3-(3-phosphonopropyl)pentanedioic acid is sourced from PubChem (CID 18175797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).