(4S)-1-(diethoxyphosphorylmethyl)-2-fluoro-4-prop-1-en-2-ylcyclohexene

C14H24FO3P — CID 101027989

IUPAC(4S)-1-(diethoxyphosphorylmethyl)-2-fluoro-4-prop-1-en-2-ylcyclohexene
SMILESC=C(C)[C@H]1CCC(CP(=O)(OCC)OCC)=C(F)C1
InChIInChI=1S/C14H24FO3P/c1-5-17-19(16,18-6-2)10-13-8-7-12(11(3)4)9-14(13)15/h12H,3,5-10H2,1-2,4H3/t12-/m0/s1
InChIKeyDCNSYNQEISXMQW-LBPRGKRZSA-N
MW290.31 g/mol
LogP4.85
Rot. Bonds7

About (4S)-1-(diethoxyphosphorylmethyl)-2-fluoro-4-prop-1-en-2-ylcyclohexene

(4S)-1-(diethoxyphosphorylmethyl)-2-fluoro-4-prop-1-en-2-ylcyclohexene (PubChem CID 101027989) has the molecular formula C14H24FO3P and a molecular weight of 290.31 g/mol. Its IUPAC name is (4S)-1-(diethoxyphosphorylmethyl)-2-fluoro-4-prop-1-en-2-ylcyclohexene.

Molecular Properties

Compound Name(4S)-1-(diethoxyphosphorylmethyl)-2-fluoro-4-prop-1-en-2-ylcyclohexene
PubChem CID101027989
Molecular FormulaC14H24FO3P
Molecular Weight290.31 g/mol
Exact Mass290.14
IUPAC Name(4S)-1-(diethoxyphosphorylmethyl)-2-fluoro-4-prop-1-en-2-ylcyclohexene
SMILESC=C(C)[C@H]1CCC(CP(=O)(OCC)OCC)=C(F)C1
InChIInChI=1S/C14H24FO3P/c1-5-17-19(16,18-6-2)10-13-8-7-12(11(3)4)9-14(13)15/h12H,3,5-10H2,1-2,4H3/t12-/m0/s1
InChIKeyDCNSYNQEISXMQW-LBPRGKRZSA-N
XLogP4.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 54.85
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
(6S)-9-diethoxyphosphoryl-9-fluoro-2,6-dimethylnon-2-ene
CID 101149178
CID 89333315
CID 89333315
Diethyl[2-methyl-5-(propan-2-yl)cyclohex-2-en-1-yl]phosphonate
CID 277402
1-(Diethoxyphosphorylmethyl)cyclohexene
CID 11096460
Diethyl 2-methyl-3-cyclohexenylphosphonate
CID 129813730
(1E)-1-(diethoxyphosphorylmethylidene)-2-methylcyclohexane
CID 134895021
(4R,6Z)-6-[diethoxyphosphoryl(fluoro)methylidene]-1-methyl-4-prop-1-en-2-ylcyclohexene
CID 11120179
(1E,4S)-1-(diethoxyphosphorylmethylidene)-2-fluoro-4-prop-1-en-2-ylcyclohexane
CID 101027986
(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

Frequently Asked Questions

What is the IUPAC name of (4S)-1-(diethoxyphosphorylmethyl)-2-fluoro-4-prop-1-en-2-ylcyclohexene?
The IUPAC name of (4S)-1-(diethoxyphosphorylmethyl)-2-fluoro-4-prop-1-en-2-ylcyclohexene (CID 101027989) is (4S)-1-(diethoxyphosphorylmethyl)-2-fluoro-4-prop-1-en-2-ylcyclohexene.
What is the SMILES notation for (4S)-1-(diethoxyphosphorylmethyl)-2-fluoro-4-prop-1-en-2-ylcyclohexene?
The canonical SMILES for (4S)-1-(diethoxyphosphorylmethyl)-2-fluoro-4-prop-1-en-2-ylcyclohexene is C=C(C)[C@H]1CCC(CP(=O)(OCC)OCC)=C(F)C1.
What is the InChIKey of (4S)-1-(diethoxyphosphorylmethyl)-2-fluoro-4-prop-1-en-2-ylcyclohexene?
The InChIKey is DCNSYNQEISXMQW-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H24FO3P/c1-5-17-19(16,18-6-2)10-13-8-7-12(11(3)4)9-14(13)15/h12H,3,5-10H2,1-2,4H3/t12-/m0/s1.
What are the key properties of (4S)-1-(diethoxyphosphorylmethyl)-2-fluoro-4-prop-1-en-2-ylcyclohexene?
(4S)-1-(diethoxyphosphorylmethyl)-2-fluoro-4-prop-1-en-2-ylcyclohexene has a molecular weight of 290.31 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(diethoxyphosphorylmethyl)-2-fluoro-4-prop-1-en-2-ylcyclohexene is sourced from PubChem (CID 101027989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).