(2,3-diethylphenyl) prop-1-enyl hydrogen phosphate

C13H19O4P — CID 160609336

IUPAC(2,3-diethylphenyl) prop-1-enyl hydrogen phosphate
SMILESCC=COP(=O)(O)Oc1cccc(CC)c1CC
InChIInChI=1S/C13H19O4P/c1-4-10-16-18(14,15)17-13-9-7-8-11(5-2)12(13)6-3/h4,7-10H,5-6H2,1-3H3,(H,14,15)
InChIKeyRFHLYHCMNCCJHK-UHFFFAOYSA-N
MW270.26 g/mol
LogP3.84
Rot. Bonds6

About (2,3-diethylphenyl) prop-1-enyl hydrogen phosphate

(2,3-diethylphenyl) prop-1-enyl hydrogen phosphate (PubChem CID 160609336) has the molecular formula C13H19O4P and a molecular weight of 270.26 g/mol. Its IUPAC name is (2,3-diethylphenyl) prop-1-enyl hydrogen phosphate.

Molecular Properties

Compound Name(2,3-diethylphenyl) prop-1-enyl hydrogen phosphate
PubChem CID160609336
Molecular FormulaC13H19O4P
Molecular Weight270.26 g/mol
Exact Mass270.10
IUPAC Name(2,3-diethylphenyl) prop-1-enyl hydrogen phosphate
SMILESCC=COP(=O)(O)Oc1cccc(CC)c1CC
InChIInChI=1S/C13H19O4P/c1-4-10-16-18(14,15)17-13-9-7-8-11(5-2)12(13)6-3/h4,7-10H,5-6H2,1-3H3,(H,14,15)
InChIKeyRFHLYHCMNCCJHK-UHFFFAOYSA-N
XLogP3.84
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3-diethylphenyl) prop-1-enyl hydrogen phosphate?
The IUPAC name of (2,3-diethylphenyl) prop-1-enyl hydrogen phosphate (CID 160609336) is (2,3-diethylphenyl) prop-1-enyl hydrogen phosphate.
What is the SMILES notation for (2,3-diethylphenyl) prop-1-enyl hydrogen phosphate?
The canonical SMILES for (2,3-diethylphenyl) prop-1-enyl hydrogen phosphate is CC=COP(=O)(O)Oc1cccc(CC)c1CC.
What is the InChIKey of (2,3-diethylphenyl) prop-1-enyl hydrogen phosphate?
The InChIKey is RFHLYHCMNCCJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19O4P/c1-4-10-16-18(14,15)17-13-9-7-8-11(5-2)12(13)6-3/h4,7-10H,5-6H2,1-3H3,(H,14,15).
What are the key properties of (2,3-diethylphenyl) prop-1-enyl hydrogen phosphate?
(2,3-diethylphenyl) prop-1-enyl hydrogen phosphate has a molecular weight of 270.26 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-diethylphenyl) prop-1-enyl hydrogen phosphate is sourced from PubChem (CID 160609336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).