4-methyl-4-phosphorosohexanoic acid

C7H13O3P — CID 174865443

IUPAC4-methyl-4-phosphorosohexanoic acid
SMILESCCC(C)(CCC(=O)O)P=O
InChIInChI=1S/C7H13O3P/c1-3-7(2,11-10)5-4-6(8)9/h3-5H2,1-2H3,(H,8,9)
InChIKeyFRYBQTWKQIHMBI-UHFFFAOYSA-N
MW176.15 g/mol
LogP2.31
Rot. Bonds5

About 4-methyl-4-phosphorosohexanoic acid

4-methyl-4-phosphorosohexanoic acid (PubChem CID 174865443) has the molecular formula C7H13O3P and a molecular weight of 176.15 g/mol. Its IUPAC name is 4-methyl-4-phosphorosohexanoic acid.

Molecular Properties

Compound Name4-methyl-4-phosphorosohexanoic acid
PubChem CID174865443
Molecular FormulaC7H13O3P
Molecular Weight176.15 g/mol
Exact Mass176.06
IUPAC Name4-methyl-4-phosphorosohexanoic acid
SMILESCCC(C)(CCC(=O)O)P=O
InChIInChI=1S/C7H13O3P/c1-3-7(2,11-10)5-4-6(8)9/h3-5H2,1-2H3,(H,8,9)
InChIKeyFRYBQTWKQIHMBI-UHFFFAOYSA-N
XLogP2.31
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.15
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-methyl-4-phosphorosohexanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

4,4-dimethylhexanoic acid
CID 12563914
4-amino-4-methylpentanoic acid
CID 158438218
4-ethyl-4-hydroxyhexanoic acid
CID 18462839
4-methyl-4-propylheptanoic acid
CID 155199633
(2S)-2-hydroxy-2-methylpentanedioic acid
CID 87384550
1-methylpropane-1,1,3-tricarboxylic acid
CID 3451460
4,4-diethylheptanoic acid
CID 155796447
4-(2-amino-2-methylpropoxy)-4-methylhexanoic acid
CID 88969016
4-ethyl-4-formylheptanedioic acid
CID 102446451
6-amino-4,4,6-trimethylheptanoic acid
CID 137482851
4-hydroxy-4-methyloctanoic acid
CID 18462846
2,4-dicarboxybutan-2-yl-hydroxy-oxophosphanium
CID 19357259

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-phosphorosohexanoic acid?
The IUPAC name of 4-methyl-4-phosphorosohexanoic acid (CID 174865443) is 4-methyl-4-phosphorosohexanoic acid.
What is the SMILES notation for 4-methyl-4-phosphorosohexanoic acid?
The canonical SMILES for 4-methyl-4-phosphorosohexanoic acid is CCC(C)(CCC(=O)O)P=O.
What is the InChIKey of 4-methyl-4-phosphorosohexanoic acid?
The InChIKey is FRYBQTWKQIHMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13O3P/c1-3-7(2,11-10)5-4-6(8)9/h3-5H2,1-2H3,(H,8,9).
What are the key properties of 4-methyl-4-phosphorosohexanoic acid?
4-methyl-4-phosphorosohexanoic acid has a molecular weight of 176.15 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-phosphorosohexanoic acid is sourced from PubChem (CID 174865443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).