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

C10H21O4P — CID 54512413

IUPAC3-[hydroxy(2-methylpentyl)phosphoryl]-2-methylpropanoic acid
SMILESCCCC(C)CP(=O)(O)CC(C)C(=O)O
InChIInChI=1S/C10H21O4P/c1-4-5-8(2)6-15(13,14)7-9(3)10(11)12/h8-9H,4-7H2,1-3H3,(H,11,12)(H,13,14)
InChIKeyYKBIUOFJBZRNRX-UHFFFAOYSA-N
MW236.25 g/mol
LogP2.41
Rot. Bonds7

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

3-[hydroxy(2-methylpentyl)phosphoryl]-2-methylpropanoic acid (PubChem CID 54512413) has the molecular formula C10H21O4P and a molecular weight of 236.25 g/mol. Its IUPAC name is 3-[hydroxy(2-methylpentyl)phosphoryl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[hydroxy(2-methylpentyl)phosphoryl]-2-methylpropanoic acid
PubChem CID54512413
Molecular FormulaC10H21O4P
Molecular Weight236.25 g/mol
Exact Mass236.12
IUPAC Name3-[hydroxy(2-methylpentyl)phosphoryl]-2-methylpropanoic acid
SMILESCCCC(C)CP(=O)(O)CC(C)C(=O)O
InChIInChI=1S/C10H21O4P/c1-4-5-8(2)6-15(13,14)7-9(3)10(11)12/h8-9H,4-7H2,1-3H3,(H,11,12)(H,13,14)
InChIKeyYKBIUOFJBZRNRX-UHFFFAOYSA-N
XLogP2.41
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-carboxypropyl(hydroxy)phosphoryl]methyl]pentanedioic acid;2-methyl-3-[methyl(2-methylpentyl)phosphoryl]propanoic acid
CID 90997492
3-[hydroxy(pentyl)phosphoryl]-2-methylpropanoic acid
CID 87093840
3-[2-aminoethyl(hydroxy)phosphoryl]-2-methylpropanoic acid
CID 4834928
CID 159174397
CID 159174397
2,15-dimethyloctadecanoic acid
CID 22251958
2,10-dimethyltridecanoic acid
CID 22251986
bis(2-methylbutyl)phosphinic acid;propane
CID 160577161
3-[hydroxy(1-hydroxyethyl)phosphoryl]-2-methylpropanoic acid
CID 87093824
2-methyl-3-(2-methylpentylsulfinyl)propanoic acid
CID 64915156
N-[[methyl(2-methylpentyl)phosphoryl]methyl]benzamide
CID 21338268
2-hydroxy-7-methyldecanoic acid
CID 141014301
(2-fluorophenyl)methyl-(2-methylpentyl)phosphinic acid
CID 139902943

Frequently Asked Questions

What is the IUPAC name of 3-[hydroxy(2-methylpentyl)phosphoryl]-2-methylpropanoic acid?
The IUPAC name of 3-[hydroxy(2-methylpentyl)phosphoryl]-2-methylpropanoic acid (CID 54512413) is 3-[hydroxy(2-methylpentyl)phosphoryl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[hydroxy(2-methylpentyl)phosphoryl]-2-methylpropanoic acid?
The canonical SMILES for 3-[hydroxy(2-methylpentyl)phosphoryl]-2-methylpropanoic acid is CCCC(C)CP(=O)(O)CC(C)C(=O)O.
What is the InChIKey of 3-[hydroxy(2-methylpentyl)phosphoryl]-2-methylpropanoic acid?
The InChIKey is YKBIUOFJBZRNRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21O4P/c1-4-5-8(2)6-15(13,14)7-9(3)10(11)12/h8-9H,4-7H2,1-3H3,(H,11,12)(H,13,14).
What are the key properties of 3-[hydroxy(2-methylpentyl)phosphoryl]-2-methylpropanoic acid?
3-[hydroxy(2-methylpentyl)phosphoryl]-2-methylpropanoic acid has a molecular weight of 236.25 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hydroxy(2-methylpentyl)phosphoryl]-2-methylpropanoic acid is sourced from PubChem (CID 54512413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).