1-phosphanylbutane-1,2,4-tricarboxylic acid

C7H11O6P — CID 15549084

IUPAC1-phosphanylbutane-1,2,4-tricarboxylic acid
SMILESO=C(O)CCC(C(=O)O)C(P)C(=O)O
InChIInChI=1S/C7H11O6P/c8-4(9)2-1-3(6(10)11)5(14)7(12)13/h3,5H,1-2,14H2,(H,8,9)(H,10,11)(H,12,13)
InChIKeyKLVPGGMQBBQPEL-UHFFFAOYSA-N
MW222.13 g/mol
LogP-0.12
Rot. Bonds6

About 1-phosphanylbutane-1,2,4-tricarboxylic acid

1-phosphanylbutane-1,2,4-tricarboxylic acid (PubChem CID 15549084) has the molecular formula C7H11O6P and a molecular weight of 222.13 g/mol. Its IUPAC name is 1-phosphanylbutane-1,2,4-tricarboxylic acid.

Molecular Properties

Compound Name1-phosphanylbutane-1,2,4-tricarboxylic acid
PubChem CID15549084
Molecular FormulaC7H11O6P
Molecular Weight222.13 g/mol
Exact Mass222.03
IUPAC Name1-phosphanylbutane-1,2,4-tricarboxylic acid
SMILESO=C(O)CCC(C(=O)O)C(P)C(=O)O
InChIInChI=1S/C7H11O6P/c8-4(9)2-1-3(6(10)11)5(14)7(12)13/h3,5H,1-2,14H2,(H,8,9)(H,10,11)(H,12,13)
InChIKeyKLVPGGMQBBQPEL-UHFFFAOYSA-N
XLogP-0.12
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.13
LogP ≤ 5-0.12
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

1-phosphorosobutane-1,2,4-tricarboxylic acid
CID 174387257
4,7,10-trihydroxytridecanedioic acid
CID 174508120
octane-1,3,6,8-tetracarboxylic acid
CID 89155877
hexadecane-1,6,7,16-tetracarboxylic acid
CID 90941074
2-[dichloro(1,3-dicarboxypropyl)stannyl]pentanedioic acid
CID 71388022
N,N-dimethylmethanamine;2-methylpentanedioic acid
CID 174605031
2-aminopentanedioic acid
CID 611
(2R)-2-amino(1,2,3,4,5-13C5)pentanedioic acid
CID 121494059
[(1S)-1,3-dicarboxypropyl]azanium
CID 5147171
(2S)-2-sulfanylpentanedioic acid
CID 87305291
(2R)-2-hydroxypentanedioic acid;hydrate
CID 141372843
(2R,3R)-2,3-dibenzylhexanedioic acid
CID 172870209

Frequently Asked Questions

What is the IUPAC name of 1-phosphanylbutane-1,2,4-tricarboxylic acid?
The IUPAC name of 1-phosphanylbutane-1,2,4-tricarboxylic acid (CID 15549084) is 1-phosphanylbutane-1,2,4-tricarboxylic acid.
What is the SMILES notation for 1-phosphanylbutane-1,2,4-tricarboxylic acid?
The canonical SMILES for 1-phosphanylbutane-1,2,4-tricarboxylic acid is O=C(O)CCC(C(=O)O)C(P)C(=O)O.
What is the InChIKey of 1-phosphanylbutane-1,2,4-tricarboxylic acid?
The InChIKey is KLVPGGMQBBQPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11O6P/c8-4(9)2-1-3(6(10)11)5(14)7(12)13/h3,5H,1-2,14H2,(H,8,9)(H,10,11)(H,12,13).
What are the key properties of 1-phosphanylbutane-1,2,4-tricarboxylic acid?
1-phosphanylbutane-1,2,4-tricarboxylic acid has a molecular weight of 222.13 g/mol, XLogP of -0.12, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phosphanylbutane-1,2,4-tricarboxylic acid is sourced from PubChem (CID 15549084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).