3-dimethoxyphosphoryloxycarbonyl-3-ethylpentanoic acid

C10H19O7P — CID 91161968

IUPAC3-dimethoxyphosphoryloxycarbonyl-3-ethylpentanoic acid
SMILESCCC(CC)(CC(=O)O)C(=O)OP(=O)(OC)OC
InChIInChI=1S/C10H19O7P/c1-5-10(6-2,7-8(11)12)9(13)17-18(14,15-3)16-4/h5-7H2,1-4H3,(H,11,12)
InChIKeyLHKKBFSUDJAYKR-UHFFFAOYSA-N
MW282.23 g/mol
LogP2.21
Rot. Bonds8

About 3-dimethoxyphosphoryloxycarbonyl-3-ethylpentanoic acid

3-dimethoxyphosphoryloxycarbonyl-3-ethylpentanoic acid (PubChem CID 91161968) has the molecular formula C10H19O7P and a molecular weight of 282.23 g/mol. Its IUPAC name is 3-dimethoxyphosphoryloxycarbonyl-3-ethylpentanoic acid.

Molecular Properties

Compound Name3-dimethoxyphosphoryloxycarbonyl-3-ethylpentanoic acid
PubChem CID91161968
Molecular FormulaC10H19O7P
Molecular Weight282.23 g/mol
Exact Mass282.09
IUPAC Name3-dimethoxyphosphoryloxycarbonyl-3-ethylpentanoic acid
SMILESCCC(CC)(CC(=O)O)C(=O)OP(=O)(OC)OC
InChIInChI=1S/C10H19O7P/c1-5-10(6-2,7-8(11)12)9(13)17-18(14,15-3)16-4/h5-7H2,1-4H3,(H,11,12)
InChIKeyLHKKBFSUDJAYKR-UHFFFAOYSA-N
XLogP2.21
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.23
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-dimethoxyphosphoryloxycarbonyl-3-ethylpentanoic 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-dimethoxyphosphoryloxycarbonyl-3-ethylpentanoic acid?
The IUPAC name of 3-dimethoxyphosphoryloxycarbonyl-3-ethylpentanoic acid (CID 91161968) is 3-dimethoxyphosphoryloxycarbonyl-3-ethylpentanoic acid.
What is the SMILES notation for 3-dimethoxyphosphoryloxycarbonyl-3-ethylpentanoic acid?
The canonical SMILES for 3-dimethoxyphosphoryloxycarbonyl-3-ethylpentanoic acid is CCC(CC)(CC(=O)O)C(=O)OP(=O)(OC)OC.
What is the InChIKey of 3-dimethoxyphosphoryloxycarbonyl-3-ethylpentanoic acid?
The InChIKey is LHKKBFSUDJAYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19O7P/c1-5-10(6-2,7-8(11)12)9(13)17-18(14,15-3)16-4/h5-7H2,1-4H3,(H,11,12).
What are the key properties of 3-dimethoxyphosphoryloxycarbonyl-3-ethylpentanoic acid?
3-dimethoxyphosphoryloxycarbonyl-3-ethylpentanoic acid has a molecular weight of 282.23 g/mol, XLogP of 2.21, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dimethoxyphosphoryloxycarbonyl-3-ethylpentanoic acid is sourced from PubChem (CID 91161968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).