2-[1-[hydroxy(methyl)phosphoryl]ethyl]pentanedioic acid

C8H15O6P — CID 10198619

IUPAC2-[1-[hydroxy(methyl)phosphoryl]ethyl]pentanedioic acid
SMILESCC(C(CCC(=O)O)C(=O)O)P(C)(=O)O
InChIInChI=1S/C8H15O6P/c1-5(15(2,13)14)6(8(11)12)3-4-7(9)10/h5-6H,3-4H2,1-2H3,(H,9,10)(H,11,12)(H,13,14)
InChIKeyBGEHMAARUOAFAE-UHFFFAOYSA-N
MW238.18 g/mol
LogP0.84
Rot. Bonds6

About 2-[1-[hydroxy(methyl)phosphoryl]ethyl]pentanedioic acid

2-[1-[hydroxy(methyl)phosphoryl]ethyl]pentanedioic acid (PubChem CID 10198619) has the molecular formula C8H15O6P and a molecular weight of 238.18 g/mol. Its IUPAC name is 2-[1-[hydroxy(methyl)phosphoryl]ethyl]pentanedioic acid.

Molecular Properties

Compound Name2-[1-[hydroxy(methyl)phosphoryl]ethyl]pentanedioic acid
PubChem CID10198619
Molecular FormulaC8H15O6P
Molecular Weight238.18 g/mol
Exact Mass238.06
IUPAC Name2-[1-[hydroxy(methyl)phosphoryl]ethyl]pentanedioic acid
SMILESCC(C(CCC(=O)O)C(=O)O)P(C)(=O)O
InChIInChI=1S/C8H15O6P/c1-5(15(2,13)14)6(8(11)12)3-4-7(9)10/h5-6H,3-4H2,1-2H3,(H,9,10)(H,11,12)(H,13,14)
InChIKeyBGEHMAARUOAFAE-UHFFFAOYSA-N
XLogP0.84
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.18
LogP ≤ 50.84
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-[1-[hydroxy(methyl)phosphoryl]ethyl]pentanedioic acid?
The IUPAC name of 2-[1-[hydroxy(methyl)phosphoryl]ethyl]pentanedioic acid (CID 10198619) is 2-[1-[hydroxy(methyl)phosphoryl]ethyl]pentanedioic acid.
What is the SMILES notation for 2-[1-[hydroxy(methyl)phosphoryl]ethyl]pentanedioic acid?
The canonical SMILES for 2-[1-[hydroxy(methyl)phosphoryl]ethyl]pentanedioic acid is CC(C(CCC(=O)O)C(=O)O)P(C)(=O)O.
What is the InChIKey of 2-[1-[hydroxy(methyl)phosphoryl]ethyl]pentanedioic acid?
The InChIKey is BGEHMAARUOAFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15O6P/c1-5(15(2,13)14)6(8(11)12)3-4-7(9)10/h5-6H,3-4H2,1-2H3,(H,9,10)(H,11,12)(H,13,14).
What are the key properties of 2-[1-[hydroxy(methyl)phosphoryl]ethyl]pentanedioic acid?
2-[1-[hydroxy(methyl)phosphoryl]ethyl]pentanedioic acid has a molecular weight of 238.18 g/mol, XLogP of 0.84, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[hydroxy(methyl)phosphoryl]ethyl]pentanedioic acid is sourced from PubChem (CID 10198619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).