3-phosphonopentane-1,1,5-tricarboxylic acid

C8H13O9P — CID 88804998

IUPAC3-phosphonopentane-1,1,5-tricarboxylic acid
SMILESO=C(O)CCC(CC(C(=O)O)C(=O)O)P(=O)(O)O
InChIInChI=1S/C8H13O9P/c9-6(10)2-1-4(18(15,16)17)3-5(7(11)12)8(13)14/h4-5H,1-3H2,(H,9,10)(H,11,12)(H,13,14)(H2,15,16,17)
InChIKeyDETDEGIYBMKNKX-UHFFFAOYSA-N
MW284.16 g/mol
LogP-0.43
Rot. Bonds8

About 3-phosphonopentane-1,1,5-tricarboxylic acid

3-phosphonopentane-1,1,5-tricarboxylic acid (PubChem CID 88804998) has the molecular formula C8H13O9P and a molecular weight of 284.16 g/mol. Its IUPAC name is 3-phosphonopentane-1,1,5-tricarboxylic acid.

Molecular Properties

Compound Name3-phosphonopentane-1,1,5-tricarboxylic acid
PubChem CID88804998
Molecular FormulaC8H13O9P
Molecular Weight284.16 g/mol
Exact Mass284.03
IUPAC Name3-phosphonopentane-1,1,5-tricarboxylic acid
SMILESO=C(O)CCC(CC(C(=O)O)C(=O)O)P(=O)(O)O
InChIInChI=1S/C8H13O9P/c9-6(10)2-1-4(18(15,16)17)3-5(7(11)12)8(13)14/h4-5H,1-3H2,(H,9,10)(H,11,12)(H,13,14)(H2,15,16,17)
InChIKeyDETDEGIYBMKNKX-UHFFFAOYSA-N
XLogP-0.43
TPSA169.43 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.16
LogP ≤ 5-0.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 3-phosphonopentane-1,1,5-tricarboxylic 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-(2-phosphonopent-4-enyl)pentanedioic acid
CID 19357820
(2S)-2,6-diamino-4-phosphonohexanoic acid
CID 87167786
(2R)-2-aminopentanedioic acid;(3S)-3-aminopropane-1,1,3-tricarboxylic acid
CID 87536446
4-(dibromoamino)-4-phosphonobutanoic acid
CID 87518360
2-[hydroxy(phosphonomethyl)amino]pentanedioic acid
CID 87463060
4-diethoxyphosphoryl-5-hydroxypentanoic acid
CID 175815296
(2S)-2-aminopentanedioic acid;phosphono dihydrogen phosphate
CID 87553598
4-chloro-4-hydroxybutanoic acid
CID 87098344
3-phosphonopropanoic acid;zirconium
CID 88720720
octane-1,3,6,8-tetracarboxylic acid
CID 89155877
butane-1,2,4-tricarboxylic acid;butan-2-ylphosphonic acid
CID 175517249
2-[2-(4-iodophenyl)-1-phosphonoethyl]pentanedioic acid
CID 67061779

Frequently Asked Questions

What is the IUPAC name of 3-phosphonopentane-1,1,5-tricarboxylic acid?
The IUPAC name of 3-phosphonopentane-1,1,5-tricarboxylic acid (CID 88804998) is 3-phosphonopentane-1,1,5-tricarboxylic acid.
What is the SMILES notation for 3-phosphonopentane-1,1,5-tricarboxylic acid?
The canonical SMILES for 3-phosphonopentane-1,1,5-tricarboxylic acid is O=C(O)CCC(CC(C(=O)O)C(=O)O)P(=O)(O)O.
What is the InChIKey of 3-phosphonopentane-1,1,5-tricarboxylic acid?
The InChIKey is DETDEGIYBMKNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13O9P/c9-6(10)2-1-4(18(15,16)17)3-5(7(11)12)8(13)14/h4-5H,1-3H2,(H,9,10)(H,11,12)(H,13,14)(H2,15,16,17).
What are the key properties of 3-phosphonopentane-1,1,5-tricarboxylic acid?
3-phosphonopentane-1,1,5-tricarboxylic acid has a molecular weight of 284.16 g/mol, XLogP of -0.43, 8 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phosphonopentane-1,1,5-tricarboxylic acid is sourced from PubChem (CID 88804998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).