3-[(E)-3-diethoxyphosphorylprop-1-enyl]-5-methylcyclohex-2-en-1-one

C14H23O4P — CID 10755618

IUPAC3-[(E)-3-diethoxyphosphorylprop-1-enyl]-5-methylcyclohex-2-en-1-one
SMILESCCOP(=O)(C/C=C/C1=CC(=O)CC(C)C1)OCC
InChIInChI=1S/C14H23O4P/c1-4-17-19(16,18-5-2)8-6-7-13-9-12(3)10-14(15)11-13/h6-7,11-12H,4-5,8-10H2,1-3H3/b7-6+
InChIKeyYANHICWOLRCBTR-VOTSOKGWSA-N
MW286.31 g/mol
LogP3.73
Rot. Bonds7

About 3-[(E)-3-diethoxyphosphorylprop-1-enyl]-5-methylcyclohex-2-en-1-one

3-[(E)-3-diethoxyphosphorylprop-1-enyl]-5-methylcyclohex-2-en-1-one (PubChem CID 10755618) has the molecular formula C14H23O4P and a molecular weight of 286.31 g/mol. Its IUPAC name is 3-[(E)-3-diethoxyphosphorylprop-1-enyl]-5-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[(E)-3-diethoxyphosphorylprop-1-enyl]-5-methylcyclohex-2-en-1-one
PubChem CID10755618
Molecular FormulaC14H23O4P
Molecular Weight286.31 g/mol
Exact Mass286.13
IUPAC Name3-[(E)-3-diethoxyphosphorylprop-1-enyl]-5-methylcyclohex-2-en-1-one
SMILESCCOP(=O)(C/C=C/C1=CC(=O)CC(C)C1)OCC
InChIInChI=1S/C14H23O4P/c1-4-17-19(16,18-5-2)8-6-7-13-9-12(3)10-14(15)11-13/h6-7,11-12H,4-5,8-10H2,1-3H3/b7-6+
InChIKeyYANHICWOLRCBTR-VOTSOKGWSA-N
XLogP3.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-diethoxyphosphorylprop-1-enyl]-5-methylcyclohex-2-en-1-one?
The IUPAC name of 3-[(E)-3-diethoxyphosphorylprop-1-enyl]-5-methylcyclohex-2-en-1-one (CID 10755618) is 3-[(E)-3-diethoxyphosphorylprop-1-enyl]-5-methylcyclohex-2-en-1-one.
What is the SMILES notation for 3-[(E)-3-diethoxyphosphorylprop-1-enyl]-5-methylcyclohex-2-en-1-one?
The canonical SMILES for 3-[(E)-3-diethoxyphosphorylprop-1-enyl]-5-methylcyclohex-2-en-1-one is CCOP(=O)(C/C=C/C1=CC(=O)CC(C)C1)OCC.
What is the InChIKey of 3-[(E)-3-diethoxyphosphorylprop-1-enyl]-5-methylcyclohex-2-en-1-one?
The InChIKey is YANHICWOLRCBTR-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H23O4P/c1-4-17-19(16,18-5-2)8-6-7-13-9-12(3)10-14(15)11-13/h6-7,11-12H,4-5,8-10H2,1-3H3/b7-6+.
What are the key properties of 3-[(E)-3-diethoxyphosphorylprop-1-enyl]-5-methylcyclohex-2-en-1-one?
3-[(E)-3-diethoxyphosphorylprop-1-enyl]-5-methylcyclohex-2-en-1-one has a molecular weight of 286.31 g/mol, XLogP of 3.73, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-diethoxyphosphorylprop-1-enyl]-5-methylcyclohex-2-en-1-one is sourced from PubChem (CID 10755618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).