ethyl 3-(3,5-dimethyl-2-phosphanyloxyphenyl)propanoate

C13H19O3P — CID 58660632

IUPACethyl 3-(3,5-dimethyl-2-phosphanyloxyphenyl)propanoate
SMILESCCOC(=O)CCc1cc(C)cc(C)c1OP
InChIInChI=1S/C13H19O3P/c1-4-15-12(14)6-5-11-8-9(2)7-10(3)13(11)16-17/h7-8H,4-6,17H2,1-3H3
InChIKeyXBCAASCIAXGXSW-UHFFFAOYSA-N
MW254.27 g/mol
LogP2.97
Rot. Bonds5

About ethyl 3-(3,5-dimethyl-2-phosphanyloxyphenyl)propanoate

ethyl 3-(3,5-dimethyl-2-phosphanyloxyphenyl)propanoate (PubChem CID 58660632) has the molecular formula C13H19O3P and a molecular weight of 254.27 g/mol. Its IUPAC name is ethyl 3-(3,5-dimethyl-2-phosphanyloxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-(3,5-dimethyl-2-phosphanyloxyphenyl)propanoate
PubChem CID58660632
Molecular FormulaC13H19O3P
Molecular Weight254.27 g/mol
Exact Mass254.11
IUPAC Nameethyl 3-(3,5-dimethyl-2-phosphanyloxyphenyl)propanoate
SMILESCCOC(=O)CCc1cc(C)cc(C)c1OP
InChIInChI=1S/C13H19O3P/c1-4-15-12(14)6-5-11-8-9(2)7-10(3)13(11)16-17/h7-8H,4-6,17H2,1-3H3
InChIKeyXBCAASCIAXGXSW-UHFFFAOYSA-N
XLogP2.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.27
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 3-(3,5-dimethyl-2-phosphanyloxyphenyl)propanoate 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 ethyl 3-(3,5-dimethyl-2-phosphanyloxyphenyl)propanoate?
The IUPAC name of ethyl 3-(3,5-dimethyl-2-phosphanyloxyphenyl)propanoate (CID 58660632) is ethyl 3-(3,5-dimethyl-2-phosphanyloxyphenyl)propanoate.
What is the SMILES notation for ethyl 3-(3,5-dimethyl-2-phosphanyloxyphenyl)propanoate?
The canonical SMILES for ethyl 3-(3,5-dimethyl-2-phosphanyloxyphenyl)propanoate is CCOC(=O)CCc1cc(C)cc(C)c1OP.
What is the InChIKey of ethyl 3-(3,5-dimethyl-2-phosphanyloxyphenyl)propanoate?
The InChIKey is XBCAASCIAXGXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19O3P/c1-4-15-12(14)6-5-11-8-9(2)7-10(3)13(11)16-17/h7-8H,4-6,17H2,1-3H3.
What are the key properties of ethyl 3-(3,5-dimethyl-2-phosphanyloxyphenyl)propanoate?
ethyl 3-(3,5-dimethyl-2-phosphanyloxyphenyl)propanoate has a molecular weight of 254.27 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3,5-dimethyl-2-phosphanyloxyphenyl)propanoate is sourced from PubChem (CID 58660632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).