(3-hydroxy-2-methylhexan-2-yl)phosphonic acid

C7H17O4P — CID 174829705

IUPAC(3-hydroxy-2-methylhexan-2-yl)phosphonic acid
SMILESCCCC(O)C(C)(C)P(=O)(O)O
InChIInChI=1S/C7H17O4P/c1-4-5-6(8)7(2,3)12(9,10)11/h6,8H,4-5H2,1-3H3,(H2,9,10,11)
InChIKeyXQTUCPKKSWDPOW-UHFFFAOYSA-N
MW196.18 g/mol
LogP1.10
Rot. Bonds4

About (3-hydroxy-2-methylhexan-2-yl)phosphonic acid

(3-hydroxy-2-methylhexan-2-yl)phosphonic acid (PubChem CID 174829705) has the molecular formula C7H17O4P and a molecular weight of 196.18 g/mol. Its IUPAC name is (3-hydroxy-2-methylhexan-2-yl)phosphonic acid.

Molecular Properties

Compound Name(3-hydroxy-2-methylhexan-2-yl)phosphonic acid
PubChem CID174829705
Molecular FormulaC7H17O4P
Molecular Weight196.18 g/mol
Exact Mass196.09
IUPAC Name(3-hydroxy-2-methylhexan-2-yl)phosphonic acid
SMILESCCCC(O)C(C)(C)P(=O)(O)O
InChIInChI=1S/C7H17O4P/c1-4-5-6(8)7(2,3)12(9,10)11/h6,8H,4-5H2,1-3H3,(H2,9,10,11)
InChIKeyXQTUCPKKSWDPOW-UHFFFAOYSA-N
XLogP1.10
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.18
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3-hydroxy-2-methylhexan-2-yl)phosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2-methylhexan-2-yl)phosphonic acid?
The IUPAC name of (3-hydroxy-2-methylhexan-2-yl)phosphonic acid (CID 174829705) is (3-hydroxy-2-methylhexan-2-yl)phosphonic acid.
What is the SMILES notation for (3-hydroxy-2-methylhexan-2-yl)phosphonic acid?
The canonical SMILES for (3-hydroxy-2-methylhexan-2-yl)phosphonic acid is CCCC(O)C(C)(C)P(=O)(O)O.
What is the InChIKey of (3-hydroxy-2-methylhexan-2-yl)phosphonic acid?
The InChIKey is XQTUCPKKSWDPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17O4P/c1-4-5-6(8)7(2,3)12(9,10)11/h6,8H,4-5H2,1-3H3,(H2,9,10,11).
What are the key properties of (3-hydroxy-2-methylhexan-2-yl)phosphonic acid?
(3-hydroxy-2-methylhexan-2-yl)phosphonic acid has a molecular weight of 196.18 g/mol, XLogP of 1.10, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2-methylhexan-2-yl)phosphonic acid is sourced from PubChem (CID 174829705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).