4,4-bis(diethoxyphosphoryl)-3-methylcyclohexene

C15H30O6P2 — CID 11079109

IUPAC4,4-bis(diethoxyphosphoryl)-3-methylcyclohexene
SMILESCCOP(=O)(OCC)C1(P(=O)(OCC)OCC)CCC=CC1C
InChIInChI=1S/C15H30O6P2/c1-6-18-22(16,19-7-2)15(13-11-10-12-14(15)5)23(17,20-8-3)21-9-4/h10,12,14H,6-9,11,13H2,1-5H3
InChIKeyRBUNDLULAXTRPW-UHFFFAOYSA-N
MW368.35 g/mol
LogP5.20
Rot. Bonds10

About 4,4-bis(diethoxyphosphoryl)-3-methylcyclohexene

4,4-bis(diethoxyphosphoryl)-3-methylcyclohexene (PubChem CID 11079109) has the molecular formula C15H30O6P2 and a molecular weight of 368.35 g/mol. Its IUPAC name is 4,4-bis(diethoxyphosphoryl)-3-methylcyclohexene.

Molecular Properties

Compound Name4,4-bis(diethoxyphosphoryl)-3-methylcyclohexene
PubChem CID11079109
Molecular FormulaC15H30O6P2
Molecular Weight368.35 g/mol
Exact Mass368.15
IUPAC Name4,4-bis(diethoxyphosphoryl)-3-methylcyclohexene
SMILESCCOP(=O)(OCC)C1(P(=O)(OCC)OCC)CCC=CC1C
InChIInChI=1S/C15H30O6P2/c1-6-18-22(16,19-7-2)15(13-11-10-12-14(15)5)23(17,20-8-3)21-9-4/h10,12,14H,6-9,11,13H2,1-5H3
InChIKeyRBUNDLULAXTRPW-UHFFFAOYSA-N
XLogP5.20
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.35
LogP ≤ 55.20
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

5,5-Bis(diethoxyphosphoryl)bicyclo[2.2.2]oct-2-ene
CID 12142924
8-[Dimethoxyphosphorylmethyl(methoxy)phosphoryl]oxy-2,6-dimethyloct-2-ene
CID 395718
4,4-Bis(diethoxyphosphoryl)cyclohexene
CID 11110996
[(E)-3-cyclohexylprop-2-enyl] diethyl phosphate
CID 11460071
1-[Bis(diethoxyphosphoryl)methyl]cyclohexene
CID 85686325
(Z)-5-diethoxyphosphoryl-3-methylnon-4-ene
CID 101401800
[(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
3-[Diethoxyphosphoryl(difluoro)methyl]cyclohexene
CID 162536369
5,5-Bis(diethoxyphosphoryl)-3-methylcyclohexene
CID 10937483

Frequently Asked Questions

What is the IUPAC name of 4,4-bis(diethoxyphosphoryl)-3-methylcyclohexene?
The IUPAC name of 4,4-bis(diethoxyphosphoryl)-3-methylcyclohexene (CID 11079109) is 4,4-bis(diethoxyphosphoryl)-3-methylcyclohexene.
What is the SMILES notation for 4,4-bis(diethoxyphosphoryl)-3-methylcyclohexene?
The canonical SMILES for 4,4-bis(diethoxyphosphoryl)-3-methylcyclohexene is CCOP(=O)(OCC)C1(P(=O)(OCC)OCC)CCC=CC1C.
What is the InChIKey of 4,4-bis(diethoxyphosphoryl)-3-methylcyclohexene?
The InChIKey is RBUNDLULAXTRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O6P2/c1-6-18-22(16,19-7-2)15(13-11-10-12-14(15)5)23(17,20-8-3)21-9-4/h10,12,14H,6-9,11,13H2,1-5H3.
What are the key properties of 4,4-bis(diethoxyphosphoryl)-3-methylcyclohexene?
4,4-bis(diethoxyphosphoryl)-3-methylcyclohexene has a molecular weight of 368.35 g/mol, XLogP of 5.20, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(diethoxyphosphoryl)-3-methylcyclohexene is sourced from PubChem (CID 11079109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).