3-[hydroxy(pentyl)phosphoryl]-2-methylpropanoic acid

C9H19O4P — CID 87093840

IUPAC3-[hydroxy(pentyl)phosphoryl]-2-methylpropanoic acid
SMILESCCCCCP(=O)(O)CC(C)C(=O)O
InChIInChI=1S/C9H19O4P/c1-3-4-5-6-14(12,13)7-8(2)9(10)11/h8H,3-7H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyDIPHKYOQXQKRDB-UHFFFAOYSA-N
MW222.22 g/mol
LogP2.17
Rot. Bonds7

About 3-[hydroxy(pentyl)phosphoryl]-2-methylpropanoic acid

3-[hydroxy(pentyl)phosphoryl]-2-methylpropanoic acid (PubChem CID 87093840) has the molecular formula C9H19O4P and a molecular weight of 222.22 g/mol. Its IUPAC name is 3-[hydroxy(pentyl)phosphoryl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[hydroxy(pentyl)phosphoryl]-2-methylpropanoic acid
PubChem CID87093840
Molecular FormulaC9H19O4P
Molecular Weight222.22 g/mol
Exact Mass222.10
IUPAC Name3-[hydroxy(pentyl)phosphoryl]-2-methylpropanoic acid
SMILESCCCCCP(=O)(O)CC(C)C(=O)O
InChIInChI=1S/C9H19O4P/c1-3-4-5-6-14(12,13)7-8(2)9(10)11/h8H,3-7H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyDIPHKYOQXQKRDB-UHFFFAOYSA-N
XLogP2.17
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.22
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-aminoethyl(hydroxy)phosphoryl]-2-methylpropanoic acid
CID 4834928
3-[hydroxy(2-methylpentyl)phosphoryl]-2-methylpropanoic acid
CID 54512413
5-amino-2-[[hydroxy(nonyl)phosphoryl]methyl]-5-oxopentanoic acid
CID 58610822
2-[dodecyl(hydroxy)phosphoryl]acetic acid
CID 56691297
didodecylphosphinic acid;nickel
CID 87135872
didecylphosphinic acid;nickel
CID 87135973
dioctadecylphosphinic acid;nickel
CID 87136046
3-[dodecyl(hydroxy)phosphoryl]propanoic acid
CID 19011094
3-[hydroxy(2-phenylethyl)phosphoryl]-2-methylpropanoic acid
CID 46213969
dihexylphosphinic acid;hexyl(propyl)phosphinic acid
CID 122574606
methanol;2-methylheptanoic acid
CID 174821979
heptane;2-methylheptadecanoic acid
CID 175511035

Frequently Asked Questions

What is the IUPAC name of 3-[hydroxy(pentyl)phosphoryl]-2-methylpropanoic acid?
The IUPAC name of 3-[hydroxy(pentyl)phosphoryl]-2-methylpropanoic acid (CID 87093840) is 3-[hydroxy(pentyl)phosphoryl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[hydroxy(pentyl)phosphoryl]-2-methylpropanoic acid?
The canonical SMILES for 3-[hydroxy(pentyl)phosphoryl]-2-methylpropanoic acid is CCCCCP(=O)(O)CC(C)C(=O)O.
What is the InChIKey of 3-[hydroxy(pentyl)phosphoryl]-2-methylpropanoic acid?
The InChIKey is DIPHKYOQXQKRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19O4P/c1-3-4-5-6-14(12,13)7-8(2)9(10)11/h8H,3-7H2,1-2H3,(H,10,11)(H,12,13).
What are the key properties of 3-[hydroxy(pentyl)phosphoryl]-2-methylpropanoic acid?
3-[hydroxy(pentyl)phosphoryl]-2-methylpropanoic acid has a molecular weight of 222.22 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hydroxy(pentyl)phosphoryl]-2-methylpropanoic acid is sourced from PubChem (CID 87093840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).