3,3-bis(diethoxyphosphoryl)cyclohexene

C14H28O6P2 — CID 19821537

IUPAC3,3-bis(diethoxyphosphoryl)cyclohexene
SMILESCCOP(=O)(OCC)C1(P(=O)(OCC)OCC)C=CCCC1
InChIInChI=1S/C14H28O6P2/c1-5-17-21(15,18-6-2)14(12-10-9-11-13-14)22(16,19-7-3)20-8-4/h10,12H,5-9,11,13H2,1-4H3
InChIKeyPVNRVCNZUJARPP-UHFFFAOYSA-N
MW354.32 g/mol
LogP4.95
Rot. Bonds10

About 3,3-bis(diethoxyphosphoryl)cyclohexene

3,3-bis(diethoxyphosphoryl)cyclohexene (PubChem CID 19821537) has the molecular formula C14H28O6P2 and a molecular weight of 354.32 g/mol. Its IUPAC name is 3,3-bis(diethoxyphosphoryl)cyclohexene.

Molecular Properties

Compound Name3,3-bis(diethoxyphosphoryl)cyclohexene
PubChem CID19821537
Molecular FormulaC14H28O6P2
Molecular Weight354.32 g/mol
Exact Mass354.14
IUPAC Name3,3-bis(diethoxyphosphoryl)cyclohexene
SMILESCCOP(=O)(OCC)C1(P(=O)(OCC)OCC)C=CCCC1
InChIInChI=1S/C14H28O6P2/c1-5-17-21(15,18-6-2)14(12-10-9-11-13-14)22(16,19-7-3)20-8-4/h10,12H,5-9,11,13H2,1-4H3
InChIKeyPVNRVCNZUJARPP-UHFFFAOYSA-N
XLogP4.95
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-diethoxyphosphoryl-1-oxaspiro[4.5]deca-3,6-diene
CID 15525071
1,1-bis(diethoxyphosphoryl)cyclohexane
CID 14689987
diethyl cyclohex-2-ene-1,1-dicarboxylate
CID 10944145
2-diethoxyphosphoryl-2-methyl-3,4-dihydropyrrole
CID 15882675
5-diethoxyphosphoryl-1-hydroxy-5-methyl-2H-pyrrole
CID 91130015
2-diethoxyphosphoryl-2-methylpyrrolidine
CID 5007980
azanium 1-diethoxyphosphorylcyclopentane-1-carboxylate
CID 2840419
2-diethoxyphosphoryl-2-methylcyclohexan-1-one
CID 11791525
tert-butyl-(1-diethoxyphosphorylcyclopropyl)-dimethylsilane
CID 99771569
3-methoxy-3-pentan-3-ylcyclohexene
CID 155206055
[(1R)-cyclohept-2-en-1-yl] diethyl phosphate
CID 129364890
tert-butyl 1-diethoxyphosphorylcyclopentane-1-carboxylate
CID 11808932

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(diethoxyphosphoryl)cyclohexene?
The IUPAC name of 3,3-bis(diethoxyphosphoryl)cyclohexene (CID 19821537) is 3,3-bis(diethoxyphosphoryl)cyclohexene.
What is the SMILES notation for 3,3-bis(diethoxyphosphoryl)cyclohexene?
The canonical SMILES for 3,3-bis(diethoxyphosphoryl)cyclohexene is CCOP(=O)(OCC)C1(P(=O)(OCC)OCC)C=CCCC1.
What is the InChIKey of 3,3-bis(diethoxyphosphoryl)cyclohexene?
The InChIKey is PVNRVCNZUJARPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O6P2/c1-5-17-21(15,18-6-2)14(12-10-9-11-13-14)22(16,19-7-3)20-8-4/h10,12H,5-9,11,13H2,1-4H3.
What are the key properties of 3,3-bis(diethoxyphosphoryl)cyclohexene?
3,3-bis(diethoxyphosphoryl)cyclohexene has a molecular weight of 354.32 g/mol, XLogP of 4.95, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(diethoxyphosphoryl)cyclohexene is sourced from PubChem (CID 19821537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).