3-diethoxyphosphoryl-3-propylcyclohexene

C13H25O3P — CID 11108073

IUPAC3-diethoxyphosphoryl-3-propylcyclohexene
SMILESCCCC1(P(=O)(OCC)OCC)C=CCCC1
InChIInChI=1S/C13H25O3P/c1-4-10-13(11-8-7-9-12-13)17(14,15-5-2)16-6-3/h8,11H,4-7,9-10,12H2,1-3H3
InChIKeyJIFOOUQWKNNHFB-UHFFFAOYSA-N
MW260.31 g/mol
LogP4.53
Rot. Bonds7

About 3-diethoxyphosphoryl-3-propylcyclohexene

3-diethoxyphosphoryl-3-propylcyclohexene (PubChem CID 11108073) has the molecular formula C13H25O3P and a molecular weight of 260.31 g/mol. Its IUPAC name is 3-diethoxyphosphoryl-3-propylcyclohexene.

Molecular Properties

Compound Name3-diethoxyphosphoryl-3-propylcyclohexene
PubChem CID11108073
Molecular FormulaC13H25O3P
Molecular Weight260.31 g/mol
Exact Mass260.15
IUPAC Name3-diethoxyphosphoryl-3-propylcyclohexene
SMILESCCCC1(P(=O)(OCC)OCC)C=CCCC1
InChIInChI=1S/C13H25O3P/c1-4-10-13(11-8-7-9-12-13)17(14,15-5-2)16-6-3/h8,11H,4-7,9-10,12H2,1-3H3
InChIKeyJIFOOUQWKNNHFB-UHFFFAOYSA-N
XLogP4.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Diethyl (R)-(1,1-difluoro-3-(4-methylcyclohex-3-en-1-yl)but-3-en-1-yl)phosphonate
CID 168720251
Diethyl[2-methyl-5-(propan-2-yl)cyclohex-2-en-1-yl]phosphonate
CID 277402
(4Z)-4-diethoxyphosphoryl-5-ethylnona-1,4-diene
CID 10589442
1-(Diethoxyphosphorylmethyl)cyclohexene
CID 11096460
[(E)-3-cyclohexylprop-2-enyl] diethyl phosphate
CID 11460071
diethyl (E)-(2-cyclohexylvinyl)phosphonate
CID 14493786
[(Z)-3-cyclohexylprop-2-enyl] diethyl phosphate
CID 102246290
Dibutyl 2-methyl-3-cyclohexenylphosphonate
CID 129813652
Diethyl 2-methyl-3-cyclohexenylphosphonate
CID 129813730
Dibutyl 2,5-dimethyl-3-cyclohexenylphosphonate
CID 129813737
(Z)-1-diethoxyphosphoryl-4-methyltetradec-2-ene
CID 134982133
(E)-1-diethoxyphosphoryl-4-methyltetradec-2-ene
CID 134983431

Frequently Asked Questions

What is the IUPAC name of 3-diethoxyphosphoryl-3-propylcyclohexene?
The IUPAC name of 3-diethoxyphosphoryl-3-propylcyclohexene (CID 11108073) is 3-diethoxyphosphoryl-3-propylcyclohexene.
What is the SMILES notation for 3-diethoxyphosphoryl-3-propylcyclohexene?
The canonical SMILES for 3-diethoxyphosphoryl-3-propylcyclohexene is CCCC1(P(=O)(OCC)OCC)C=CCCC1.
What is the InChIKey of 3-diethoxyphosphoryl-3-propylcyclohexene?
The InChIKey is JIFOOUQWKNNHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25O3P/c1-4-10-13(11-8-7-9-12-13)17(14,15-5-2)16-6-3/h8,11H,4-7,9-10,12H2,1-3H3.
What are the key properties of 3-diethoxyphosphoryl-3-propylcyclohexene?
3-diethoxyphosphoryl-3-propylcyclohexene has a molecular weight of 260.31 g/mol, XLogP of 4.53, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diethoxyphosphoryl-3-propylcyclohexene is sourced from PubChem (CID 11108073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).