1-(2-prop-2-enylphenyl)ethylphosphanyl acetate

C13H17O2P — CID 143547500

IUPAC1-(2-prop-2-enylphenyl)ethylphosphanyl acetate
SMILESC=CCc1ccccc1C(C)POC(C)=O
InChIInChI=1S/C13H17O2P/c1-4-7-12-8-5-6-9-13(12)10(2)16-15-11(3)14/h4-6,8-10,16H,1,7H2,2-3H3
InChIKeyJQPKWWIBOSFTBY-UHFFFAOYSA-N
MW236.25 g/mol
LogP3.63
Rot. Bonds5

About 1-(2-prop-2-enylphenyl)ethylphosphanyl acetate

1-(2-prop-2-enylphenyl)ethylphosphanyl acetate (PubChem CID 143547500) has the molecular formula C13H17O2P and a molecular weight of 236.25 g/mol. Its IUPAC name is 1-(2-prop-2-enylphenyl)ethylphosphanyl acetate.

Molecular Properties

Compound Name1-(2-prop-2-enylphenyl)ethylphosphanyl acetate
PubChem CID143547500
Molecular FormulaC13H17O2P
Molecular Weight236.25 g/mol
Exact Mass236.10
IUPAC Name1-(2-prop-2-enylphenyl)ethylphosphanyl acetate
SMILESC=CCc1ccccc1C(C)POC(C)=O
InChIInChI=1S/C13H17O2P/c1-4-7-12-8-5-6-9-13(12)10(2)16-15-11(3)14/h4-6,8-10,16H,1,7H2,2-3H3
InChIKeyJQPKWWIBOSFTBY-UHFFFAOYSA-N
XLogP3.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-prop-2-enylphenyl)ethylphosphanyl acetate?
The IUPAC name of 1-(2-prop-2-enylphenyl)ethylphosphanyl acetate (CID 143547500) is 1-(2-prop-2-enylphenyl)ethylphosphanyl acetate.
What is the SMILES notation for 1-(2-prop-2-enylphenyl)ethylphosphanyl acetate?
The canonical SMILES for 1-(2-prop-2-enylphenyl)ethylphosphanyl acetate is C=CCc1ccccc1C(C)POC(C)=O.
What is the InChIKey of 1-(2-prop-2-enylphenyl)ethylphosphanyl acetate?
The InChIKey is JQPKWWIBOSFTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17O2P/c1-4-7-12-8-5-6-9-13(12)10(2)16-15-11(3)14/h4-6,8-10,16H,1,7H2,2-3H3.
What are the key properties of 1-(2-prop-2-enylphenyl)ethylphosphanyl acetate?
1-(2-prop-2-enylphenyl)ethylphosphanyl acetate has a molecular weight of 236.25 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-prop-2-enylphenyl)ethylphosphanyl acetate is sourced from PubChem (CID 143547500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).