1-[(E)-3-diethoxyphosphorylprop-1-enyl]cyclohexa-1,3-diene

C13H21O3P — CID 129288109

IUPAC1-[(E)-3-diethoxyphosphorylprop-1-enyl]cyclohexa-1,3-diene
SMILESCCOP(=O)(C/C=C/C1=CC=CCC1)OCC
InChIInChI=1S/C13H21O3P/c1-3-15-17(14,16-4-2)12-8-11-13-9-6-5-7-10-13/h5-6,8-9,11H,3-4,7,10,12H2,1-2H3/b11-8+
InChIKeyHVFOJKBDDLNLDZ-DHZHZOJOSA-N
MW256.28 g/mol
LogP4.09
Rot. Bonds7

About 1-[(E)-3-diethoxyphosphorylprop-1-enyl]cyclohexa-1,3-diene

1-[(E)-3-diethoxyphosphorylprop-1-enyl]cyclohexa-1,3-diene (PubChem CID 129288109) has the molecular formula C13H21O3P and a molecular weight of 256.28 g/mol. Its IUPAC name is 1-[(E)-3-diethoxyphosphorylprop-1-enyl]cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-[(E)-3-diethoxyphosphorylprop-1-enyl]cyclohexa-1,3-diene
PubChem CID129288109
Molecular FormulaC13H21O3P
Molecular Weight256.28 g/mol
Exact Mass256.12
IUPAC Name1-[(E)-3-diethoxyphosphorylprop-1-enyl]cyclohexa-1,3-diene
SMILESCCOP(=O)(C/C=C/C1=CC=CCC1)OCC
InChIInChI=1S/C13H21O3P/c1-3-15-17(14,16-4-2)12-8-11-13-9-6-5-7-10-13/h5-6,8-9,11H,3-4,7,10,12H2,1-2H3/b11-8+
InChIKeyHVFOJKBDDLNLDZ-DHZHZOJOSA-N
XLogP4.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-diethoxyphosphorylprop-1-enyl]cyclohexa-1,3-diene?
The IUPAC name of 1-[(E)-3-diethoxyphosphorylprop-1-enyl]cyclohexa-1,3-diene (CID 129288109) is 1-[(E)-3-diethoxyphosphorylprop-1-enyl]cyclohexa-1,3-diene.
What is the SMILES notation for 1-[(E)-3-diethoxyphosphorylprop-1-enyl]cyclohexa-1,3-diene?
The canonical SMILES for 1-[(E)-3-diethoxyphosphorylprop-1-enyl]cyclohexa-1,3-diene is CCOP(=O)(C/C=C/C1=CC=CCC1)OCC.
What is the InChIKey of 1-[(E)-3-diethoxyphosphorylprop-1-enyl]cyclohexa-1,3-diene?
The InChIKey is HVFOJKBDDLNLDZ-DHZHZOJOSA-N. The full InChI is InChI=1S/C13H21O3P/c1-3-15-17(14,16-4-2)12-8-11-13-9-6-5-7-10-13/h5-6,8-9,11H,3-4,7,10,12H2,1-2H3/b11-8+.
What are the key properties of 1-[(E)-3-diethoxyphosphorylprop-1-enyl]cyclohexa-1,3-diene?
1-[(E)-3-diethoxyphosphorylprop-1-enyl]cyclohexa-1,3-diene has a molecular weight of 256.28 g/mol, XLogP of 4.09, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-diethoxyphosphorylprop-1-enyl]cyclohexa-1,3-diene is sourced from PubChem (CID 129288109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).