4-(carboxymethyl)-3-phosphanylheptanedioic acid

C9H15O6P — CID 87413229

IUPAC4-(carboxymethyl)-3-phosphanylheptanedioic acid
SMILESO=C(O)CCC(CC(=O)O)C(P)CC(=O)O
InChIInChI=1S/C9H15O6P/c10-7(11)2-1-5(3-8(12)13)6(16)4-9(14)15/h5-6H,1-4,16H2,(H,10,11)(H,12,13)(H,14,15)
InChIKeyARGTYVVLWDJTDR-UHFFFAOYSA-N
MW250.19 g/mol
LogP0.66
Rot. Bonds8

About 4-(carboxymethyl)-3-phosphanylheptanedioic acid

4-(carboxymethyl)-3-phosphanylheptanedioic acid (PubChem CID 87413229) has the molecular formula C9H15O6P and a molecular weight of 250.19 g/mol. Its IUPAC name is 4-(carboxymethyl)-3-phosphanylheptanedioic acid.

Molecular Properties

Compound Name4-(carboxymethyl)-3-phosphanylheptanedioic acid
PubChem CID87413229
Molecular FormulaC9H15O6P
Molecular Weight250.19 g/mol
Exact Mass250.06
IUPAC Name4-(carboxymethyl)-3-phosphanylheptanedioic acid
SMILESO=C(O)CCC(CC(=O)O)C(P)CC(=O)O
InChIInChI=1S/C9H15O6P/c10-7(11)2-1-5(3-8(12)13)6(16)4-9(14)15/h5-6H,1-4,16H2,(H,10,11)(H,12,13)(H,14,15)
InChIKeyARGTYVVLWDJTDR-UHFFFAOYSA-N
XLogP0.66
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.19
LogP ≤ 50.66
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

3,4-bis(carboxymethyl)heptanedioic acid
CID 139673912
(3S)-3-propan-2-ylhexanedioic acid
CID 71391350
3-(carboxymethyl)-2-methylhexanedioic acid
CID 89099861
(3S)-3-methoxyhexanedioic acid
CID 12636073
(3S,4R,5R,6R)-3-(aminomethyl)-4,5,6-tris(carboxymethyl)nonanedioic acid;hydrochloride
CID 169082097
(3S)-3-hydroxyheptanedioic acid
CID 87737490
3-hydroxyoctanedioic acid
CID 22328017
azane;3,4-bis(carboxymethyl)hexanedioic acid
CID 155142229
4,7,10-trihydroxytridecanedioic acid
CID 174508120
3-hydroxydodecanedioic acid
CID 16663321
3-hydroxyheptadecanedioic acid
CID 23052244
3-(1,4-dicarboxybutan-2-yldisulfanyl)hexanedioic acid
CID 21330193

Frequently Asked Questions

What is the IUPAC name of 4-(carboxymethyl)-3-phosphanylheptanedioic acid?
The IUPAC name of 4-(carboxymethyl)-3-phosphanylheptanedioic acid (CID 87413229) is 4-(carboxymethyl)-3-phosphanylheptanedioic acid.
What is the SMILES notation for 4-(carboxymethyl)-3-phosphanylheptanedioic acid?
The canonical SMILES for 4-(carboxymethyl)-3-phosphanylheptanedioic acid is O=C(O)CCC(CC(=O)O)C(P)CC(=O)O.
What is the InChIKey of 4-(carboxymethyl)-3-phosphanylheptanedioic acid?
The InChIKey is ARGTYVVLWDJTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15O6P/c10-7(11)2-1-5(3-8(12)13)6(16)4-9(14)15/h5-6H,1-4,16H2,(H,10,11)(H,12,13)(H,14,15).
What are the key properties of 4-(carboxymethyl)-3-phosphanylheptanedioic acid?
4-(carboxymethyl)-3-phosphanylheptanedioic acid has a molecular weight of 250.19 g/mol, XLogP of 0.66, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(carboxymethyl)-3-phosphanylheptanedioic acid is sourced from PubChem (CID 87413229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).