(4R)-4-(4-diethoxyphosphoryl-4,4-difluorobut-1-en-2-yl)-1-methylcyclohexene

C15H25F2O3P — CID 168720251

IUPAC(4R)-4-(4-diethoxyphosphoryl-4,4-difluorobut-1-en-2-yl)-1-methylcyclohexene
SMILESC=C(CC(F)(F)P(=O)(OCC)OCC)[C@H]1CC=C(C)CC1
InChIInChI=1S/C15H25F2O3P/c1-5-19-21(18,20-6-2)15(16,17)11-13(4)14-9-7-12(3)8-10-14/h7,14H,4-6,8-11H2,1-3H3/t14-/m0/s1
InChIKeyDWVDWRZQUFGKPU-AWEZNQCLSA-N
MW322.33 g/mol
LogP5.54
Rot. Bonds8

About (4R)-4-(4-diethoxyphosphoryl-4,4-difluorobut-1-en-2-yl)-1-methylcyclohexene

(4R)-4-(4-diethoxyphosphoryl-4,4-difluorobut-1-en-2-yl)-1-methylcyclohexene (PubChem CID 168720251) has the molecular formula C15H25F2O3P and a molecular weight of 322.33 g/mol. Its IUPAC name is (4R)-4-(4-diethoxyphosphoryl-4,4-difluorobut-1-en-2-yl)-1-methylcyclohexene.

Molecular Properties

Compound Name(4R)-4-(4-diethoxyphosphoryl-4,4-difluorobut-1-en-2-yl)-1-methylcyclohexene
PubChem CID168720251
Molecular FormulaC15H25F2O3P
Molecular Weight322.33 g/mol
Exact Mass322.15
IUPAC Name(4R)-4-(4-diethoxyphosphoryl-4,4-difluorobut-1-en-2-yl)-1-methylcyclohexene
SMILESC=C(CC(F)(F)P(=O)(OCC)OCC)[C@H]1CC=C(C)CC1
InChIInChI=1S/C15H25F2O3P/c1-5-19-21(18,20-6-2)15(16,17)11-13(4)14-9-7-12(3)8-10-14/h7,14H,4-6,8-11H2,1-3H3/t14-/m0/s1
InChIKeyDWVDWRZQUFGKPU-AWEZNQCLSA-N
XLogP5.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.33
LogP ≤ 55.54
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

(Cyclohex-1-enyl-difluoro-methyl)-phosphonic acid diethyl ester
CID 10563797
(6S)-9-diethoxyphosphoryl-9-fluoro-2,6-dimethylnon-2-ene
CID 101149178
(4R,6Z)-6-[diethoxyphosphoryl(fluoro)methylidene]-1-methyl-4-prop-1-en-2-ylcyclohexene
CID 11120179
(4S)-1-(diethoxyphosphorylmethyl)-2-fluoro-4-prop-1-en-2-ylcyclohexene
CID 101027989
(4S)-1-(diethoxyphosphorylmethyl)-6-fluoro-4-prop-1-en-2-ylcyclohexene
CID 101027990
[(Z)-1-diethoxyphosphoryl-3,3,3-trifluoroprop-1-en-2-yl]cyclohexane
CID 101841951
[(E)-3-diethoxyphosphoryl-3,3-difluoroprop-1-enyl]cyclohexane
CID 122370470
3-[Diethoxyphosphoryl(difluoro)methyl]cyclohexene
CID 162536369
3-Diethoxyphosphoryl-1-(difluoromethyl)cyclohexene
CID 162536384
3-Diethoxyphosphoryl-1-(difluoromethyl)cycloheptene
CID 162536385
3-Diethoxyphosphoryl-3-propylcyclohexene
CID 11108073
[(E)-1-cyclohexylprop-1-en-2-yl]-ethoxy-oxophosphanium
CID 11816766

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(4-diethoxyphosphoryl-4,4-difluorobut-1-en-2-yl)-1-methylcyclohexene?
The IUPAC name of (4R)-4-(4-diethoxyphosphoryl-4,4-difluorobut-1-en-2-yl)-1-methylcyclohexene (CID 168720251) is (4R)-4-(4-diethoxyphosphoryl-4,4-difluorobut-1-en-2-yl)-1-methylcyclohexene.
What is the SMILES notation for (4R)-4-(4-diethoxyphosphoryl-4,4-difluorobut-1-en-2-yl)-1-methylcyclohexene?
The canonical SMILES for (4R)-4-(4-diethoxyphosphoryl-4,4-difluorobut-1-en-2-yl)-1-methylcyclohexene is C=C(CC(F)(F)P(=O)(OCC)OCC)[C@H]1CC=C(C)CC1.
What is the InChIKey of (4R)-4-(4-diethoxyphosphoryl-4,4-difluorobut-1-en-2-yl)-1-methylcyclohexene?
The InChIKey is DWVDWRZQUFGKPU-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H25F2O3P/c1-5-19-21(18,20-6-2)15(16,17)11-13(4)14-9-7-12(3)8-10-14/h7,14H,4-6,8-11H2,1-3H3/t14-/m0/s1.
What are the key properties of (4R)-4-(4-diethoxyphosphoryl-4,4-difluorobut-1-en-2-yl)-1-methylcyclohexene?
(4R)-4-(4-diethoxyphosphoryl-4,4-difluorobut-1-en-2-yl)-1-methylcyclohexene has a molecular weight of 322.33 g/mol, XLogP of 5.54, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(4-diethoxyphosphoryl-4,4-difluorobut-1-en-2-yl)-1-methylcyclohexene is sourced from PubChem (CID 168720251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).