3-ethoxycarbonylpentan-3-yl(phenylmethoxy)phosphinic acid

C15H23O5P — CID 18386679

IUPAC3-ethoxycarbonylpentan-3-yl(phenylmethoxy)phosphinic acid
SMILESCCOC(=O)C(CC)(CC)P(=O)(O)OCc1ccccc1
InChIInChI=1S/C15H23O5P/c1-4-15(5-2,14(16)19-6-3)21(17,18)20-12-13-10-8-7-9-11-13/h7-11H,4-6,12H2,1-3H3,(H,17,18)
InChIKeyZJWSWNQZFYAGFE-UHFFFAOYSA-N
MW314.32 g/mol
LogP3.51
Rot. Bonds8

About 3-ethoxycarbonylpentan-3-yl(phenylmethoxy)phosphinic acid

3-ethoxycarbonylpentan-3-yl(phenylmethoxy)phosphinic acid (PubChem CID 18386679) has the molecular formula C15H23O5P and a molecular weight of 314.32 g/mol. Its IUPAC name is 3-ethoxycarbonylpentan-3-yl(phenylmethoxy)phosphinic acid.

Molecular Properties

Compound Name3-ethoxycarbonylpentan-3-yl(phenylmethoxy)phosphinic acid
PubChem CID18386679
Molecular FormulaC15H23O5P
Molecular Weight314.32 g/mol
Exact Mass314.13
IUPAC Name3-ethoxycarbonylpentan-3-yl(phenylmethoxy)phosphinic acid
SMILESCCOC(=O)C(CC)(CC)P(=O)(O)OCc1ccccc1
InChIInChI=1S/C15H23O5P/c1-4-15(5-2,14(16)19-6-3)21(17,18)20-12-13-10-8-7-9-11-13/h7-11H,4-6,12H2,1-3H3,(H,17,18)
InChIKeyZJWSWNQZFYAGFE-UHFFFAOYSA-N
XLogP3.51
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-ethoxycarbonylpentan-3-yl(phenylmethoxy)phosphinic 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

benzyl dihydrogen phosphate;ethoxyethane
CID 67119526
ethyl 2-hydroxy-2-phenylmethoxypropanoate
CID 18454908
3-O-benzyl 1-O-ethyl 2,2-dipropylpropanedioate
CID 175178749
2-phenylethyl(phenylmethoxy)phosphinic acid
CID 54325821
ethyl 2-amino-2-benzylbutanoate
CID 10857051
dibenzyl hydrogen phosphate;silver
CID 85301331
3-O-benzyl 1-O-ethyl 2,2-dibutylpropanedioate
CID 174832526
benzyl dihydrogen phosphate;octan-1-amine
CID 160516288
1-O-benzyl 4-O-ethyl (2S)-2-amino-2-methylbutanedioate
CID 101047093
1-bis(phenylmethoxy)phosphorylethanone
CID 12524609
benzyl tert-butyl hydrogen phosphate
CID 140989025
benzyl (2S)-2-amino-2-methylbutanoate
CID 15660566

Frequently Asked Questions

What is the IUPAC name of 3-ethoxycarbonylpentan-3-yl(phenylmethoxy)phosphinic acid?
The IUPAC name of 3-ethoxycarbonylpentan-3-yl(phenylmethoxy)phosphinic acid (CID 18386679) is 3-ethoxycarbonylpentan-3-yl(phenylmethoxy)phosphinic acid.
What is the SMILES notation for 3-ethoxycarbonylpentan-3-yl(phenylmethoxy)phosphinic acid?
The canonical SMILES for 3-ethoxycarbonylpentan-3-yl(phenylmethoxy)phosphinic acid is CCOC(=O)C(CC)(CC)P(=O)(O)OCc1ccccc1.
What is the InChIKey of 3-ethoxycarbonylpentan-3-yl(phenylmethoxy)phosphinic acid?
The InChIKey is ZJWSWNQZFYAGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23O5P/c1-4-15(5-2,14(16)19-6-3)21(17,18)20-12-13-10-8-7-9-11-13/h7-11H,4-6,12H2,1-3H3,(H,17,18).
What are the key properties of 3-ethoxycarbonylpentan-3-yl(phenylmethoxy)phosphinic acid?
3-ethoxycarbonylpentan-3-yl(phenylmethoxy)phosphinic acid has a molecular weight of 314.32 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxycarbonylpentan-3-yl(phenylmethoxy)phosphinic acid is sourced from PubChem (CID 18386679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).