(1-ethoxy-1-oxohexan-2-yl)phosphonic acid

C8H17O5P — CID 57168391

IUPAC(1-ethoxy-1-oxohexan-2-yl)phosphonic acid
SMILESCCCCC(C(=O)OCC)P(=O)(O)O
InChIInChI=1S/C8H17O5P/c1-3-5-6-7(14(10,11)12)8(9)13-4-2/h7H,3-6H2,1-2H3,(H2,10,11,12)
InChIKeyBHYLFUXVKJHOKP-UHFFFAOYSA-N
MW224.19 g/mol
LogP1.29
Rot. Bonds6

About (1-ethoxy-1-oxohexan-2-yl)phosphonic acid

(1-ethoxy-1-oxohexan-2-yl)phosphonic acid (PubChem CID 57168391) has the molecular formula C8H17O5P and a molecular weight of 224.19 g/mol. Its IUPAC name is (1-ethoxy-1-oxohexan-2-yl)phosphonic acid.

Molecular Properties

Compound Name(1-ethoxy-1-oxohexan-2-yl)phosphonic acid
PubChem CID57168391
Molecular FormulaC8H17O5P
Molecular Weight224.19 g/mol
Exact Mass224.08
IUPAC Name(1-ethoxy-1-oxohexan-2-yl)phosphonic acid
SMILESCCCCC(C(=O)OCC)P(=O)(O)O
InChIInChI=1S/C8H17O5P/c1-3-5-6-7(14(10,11)12)8(9)13-4-2/h7H,3-6H2,1-2H3,(H2,10,11,12)
InChIKeyBHYLFUXVKJHOKP-UHFFFAOYSA-N
XLogP1.29
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.19
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1-ethoxy-1-oxohexan-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

Related Compounds

(1-methoxy-1-oxoundecan-2-yl)phosphonic acid
CID 58108348
(1-ethoxy-1-oxoheptan-3-yl)phosphonic acid
CID 57051398
(1-ethoxy-4-ethyl-1-oxohexan-2-yl)phosphonic acid
CID 87313446
ethyl (2S)-2-diethoxyphosphorylhexadecanoate
CID 98633198
ethyl 2-diethoxyphosphoryltridecanoate
CID 56931385
2-phosphonodecanoic acid
CID 5092142
ethyl 2-methylhexanoate
CID 12714009
2-amino-4-methyl-5-phosphononon-3-enoic acid
CID 175126578
ethyl 2-diethoxyphosphoryl-5-fluoropentanoate
CID 86678426
ethyl 2-aminohexanoate;hydrochloride
CID 18387178
hexan-2-amine;phosphoric acid;propane
CID 175129773
ethyl 2-dihexylphosphorylbutanoate
CID 141185497

Frequently Asked Questions

What is the IUPAC name of (1-ethoxy-1-oxohexan-2-yl)phosphonic acid?
The IUPAC name of (1-ethoxy-1-oxohexan-2-yl)phosphonic acid (CID 57168391) is (1-ethoxy-1-oxohexan-2-yl)phosphonic acid.
What is the SMILES notation for (1-ethoxy-1-oxohexan-2-yl)phosphonic acid?
The canonical SMILES for (1-ethoxy-1-oxohexan-2-yl)phosphonic acid is CCCCC(C(=O)OCC)P(=O)(O)O.
What is the InChIKey of (1-ethoxy-1-oxohexan-2-yl)phosphonic acid?
The InChIKey is BHYLFUXVKJHOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17O5P/c1-3-5-6-7(14(10,11)12)8(9)13-4-2/h7H,3-6H2,1-2H3,(H2,10,11,12).
What are the key properties of (1-ethoxy-1-oxohexan-2-yl)phosphonic acid?
(1-ethoxy-1-oxohexan-2-yl)phosphonic acid has a molecular weight of 224.19 g/mol, XLogP of 1.29, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethoxy-1-oxohexan-2-yl)phosphonic acid is sourced from PubChem (CID 57168391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).