(1-ethoxy-4-ethyl-1-oxohexan-2-yl)phosphonic acid

C10H21O5P — CID 87313446

IUPAC(1-ethoxy-4-ethyl-1-oxohexan-2-yl)phosphonic acid
SMILESCCOC(=O)C(CC(CC)CC)P(=O)(O)O
InChIInChI=1S/C10H21O5P/c1-4-8(5-2)7-9(16(12,13)14)10(11)15-6-3/h8-9H,4-7H2,1-3H3,(H2,12,13,14)
InChIKeyGUZDPLCIINRPOG-UHFFFAOYSA-N
MW252.25 g/mol
LogP1.92
Rot. Bonds7

About (1-ethoxy-4-ethyl-1-oxohexan-2-yl)phosphonic acid

(1-ethoxy-4-ethyl-1-oxohexan-2-yl)phosphonic acid (PubChem CID 87313446) has the molecular formula C10H21O5P and a molecular weight of 252.25 g/mol. Its IUPAC name is (1-ethoxy-4-ethyl-1-oxohexan-2-yl)phosphonic acid.

Molecular Properties

Compound Name(1-ethoxy-4-ethyl-1-oxohexan-2-yl)phosphonic acid
PubChem CID87313446
Molecular FormulaC10H21O5P
Molecular Weight252.25 g/mol
Exact Mass252.11
IUPAC Name(1-ethoxy-4-ethyl-1-oxohexan-2-yl)phosphonic acid
SMILESCCOC(=O)C(CC(CC)CC)P(=O)(O)O
InChIInChI=1S/C10H21O5P/c1-4-8(5-2)7-9(16(12,13)14)10(11)15-6-3/h8-9H,4-7H2,1-3H3,(H2,12,13,14)
InChIKeyGUZDPLCIINRPOG-UHFFFAOYSA-N
XLogP1.92
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.25
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1-ethoxy-1-oxohexan-2-yl)phosphonic acid
CID 57168391
6-ethoxycarbonyloctan-4-ylphosphonic acid
CID 22616131
diethyl 2-(2-ethylpentyl)propanedioate
CID 174912897
tetraethyl (1,3-13C2)propane-1,1,3,3-tetracarboxylate
CID 76973343
(1-ethoxy-1-oxohexan-3-yl)phosphonic acid
CID 57060327
(6-ethoxy-4,5-dimethyl-6-oxohexan-3-yl)phosphonic acid
CID 57016726
ethyl 2-dihexylphosphorylbutanoate
CID 141185497
2-ethylbutylphosphonamidic acid
CID 22717998
ethyl (2R)-2-diethoxyphosphorylpentanoate
CID 6992997
[(3R)-3-amino-4-ethoxy-4-oxobutyl]phosphonic acid
CID 95731877
diethyl 2-ethyl-3-methylbutanedioate
CID 19419903
ethyl 2-diphenylphosphorylbutanoate
CID 3289808

Frequently Asked Questions

What is the IUPAC name of (1-ethoxy-4-ethyl-1-oxohexan-2-yl)phosphonic acid?
The IUPAC name of (1-ethoxy-4-ethyl-1-oxohexan-2-yl)phosphonic acid (CID 87313446) is (1-ethoxy-4-ethyl-1-oxohexan-2-yl)phosphonic acid.
What is the SMILES notation for (1-ethoxy-4-ethyl-1-oxohexan-2-yl)phosphonic acid?
The canonical SMILES for (1-ethoxy-4-ethyl-1-oxohexan-2-yl)phosphonic acid is CCOC(=O)C(CC(CC)CC)P(=O)(O)O.
What is the InChIKey of (1-ethoxy-4-ethyl-1-oxohexan-2-yl)phosphonic acid?
The InChIKey is GUZDPLCIINRPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21O5P/c1-4-8(5-2)7-9(16(12,13)14)10(11)15-6-3/h8-9H,4-7H2,1-3H3,(H2,12,13,14).
What are the key properties of (1-ethoxy-4-ethyl-1-oxohexan-2-yl)phosphonic acid?
(1-ethoxy-4-ethyl-1-oxohexan-2-yl)phosphonic acid has a molecular weight of 252.25 g/mol, XLogP of 1.92, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethoxy-4-ethyl-1-oxohexan-2-yl)phosphonic acid is sourced from PubChem (CID 87313446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).