(1-ethoxy-1-oxoheptan-3-yl)phosphonic acid

C9H19O5P — CID 57051398

IUPAC(1-ethoxy-1-oxoheptan-3-yl)phosphonic acid
SMILESCCCCC(CC(=O)OCC)P(=O)(O)O
InChIInChI=1S/C9H19O5P/c1-3-5-6-8(15(11,12)13)7-9(10)14-4-2/h8H,3-7H2,1-2H3,(H2,11,12,13)
InChIKeyIGFXKSQXBRXAMU-UHFFFAOYSA-N
MW238.22 g/mol
LogP1.68
Rot. Bonds7

About (1-ethoxy-1-oxoheptan-3-yl)phosphonic acid

(1-ethoxy-1-oxoheptan-3-yl)phosphonic acid (PubChem CID 57051398) has the molecular formula C9H19O5P and a molecular weight of 238.22 g/mol. Its IUPAC name is (1-ethoxy-1-oxoheptan-3-yl)phosphonic acid.

Molecular Properties

Compound Name(1-ethoxy-1-oxoheptan-3-yl)phosphonic acid
PubChem CID57051398
Molecular FormulaC9H19O5P
Molecular Weight238.22 g/mol
Exact Mass238.10
IUPAC Name(1-ethoxy-1-oxoheptan-3-yl)phosphonic acid
SMILESCCCCC(CC(=O)OCC)P(=O)(O)O
InChIInChI=1S/C9H19O5P/c1-3-5-6-8(15(11,12)13)7-9(10)14-4-2/h8H,3-7H2,1-2H3,(H2,11,12,13)
InChIKeyIGFXKSQXBRXAMU-UHFFFAOYSA-N
XLogP1.68
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.22
LogP ≤ 51.68
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-3-yl)phosphonic acid
CID 57060327
(1-ethoxy-1-oxohexan-2-yl)phosphonic acid
CID 57168391
ethyl 3-butylnonanoate
CID 131636821
ethyl 3-(1-hydroxyethyl)heptanoate
CID 154713788
ethyl 3-(trifluoromethyl)heptanoate
CID 19890429
ethyl 3-dibutoxyphosphorylbutanoate
CID 172832682
hexatriacontan-18-ylphosphonic acid;neodymium
CID 159988610
ethyl 3-(ethylamino)heptanoate
CID 65233712
nonan-3-ylphosphonic acid
CID 151472369
ethyl 4,5-dimethylnonanoate
CID 91431397
ethyl (5R)-5-hydroxynonanoate
CID 118890324
diethyl 2-octylbutanedioate
CID 15054026

Frequently Asked Questions

What is the IUPAC name of (1-ethoxy-1-oxoheptan-3-yl)phosphonic acid?
The IUPAC name of (1-ethoxy-1-oxoheptan-3-yl)phosphonic acid (CID 57051398) is (1-ethoxy-1-oxoheptan-3-yl)phosphonic acid.
What is the SMILES notation for (1-ethoxy-1-oxoheptan-3-yl)phosphonic acid?
The canonical SMILES for (1-ethoxy-1-oxoheptan-3-yl)phosphonic acid is CCCCC(CC(=O)OCC)P(=O)(O)O.
What is the InChIKey of (1-ethoxy-1-oxoheptan-3-yl)phosphonic acid?
The InChIKey is IGFXKSQXBRXAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19O5P/c1-3-5-6-8(15(11,12)13)7-9(10)14-4-2/h8H,3-7H2,1-2H3,(H2,11,12,13).
What are the key properties of (1-ethoxy-1-oxoheptan-3-yl)phosphonic acid?
(1-ethoxy-1-oxoheptan-3-yl)phosphonic acid has a molecular weight of 238.22 g/mol, XLogP of 1.68, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethoxy-1-oxoheptan-3-yl)phosphonic acid is sourced from PubChem (CID 57051398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).