(1E,4S)-1-(diethoxyphosphorylmethylidene)-2-fluoro-4-prop-1-en-2-ylcyclohexane

C14H24FO3P — CID 101027986

IUPAC(1E,4S)-1-(diethoxyphosphorylmethylidene)-2-fluoro-4-prop-1-en-2-ylcyclohexane
SMILESC=C(C)[C@H]1CC/C(=C\P(=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/h10,12,14H,3,5-9H2,1-2,4H3/b13-10+/t12-,14?/m0/s1
InChIKeyYFDVEFSWHNSFDR-KIZSSPBKSA-N
MW290.31 g/mol
LogP4.85
Rot. Bonds6

About (1E,4S)-1-(diethoxyphosphorylmethylidene)-2-fluoro-4-prop-1-en-2-ylcyclohexane

(1E,4S)-1-(diethoxyphosphorylmethylidene)-2-fluoro-4-prop-1-en-2-ylcyclohexane (PubChem CID 101027986) has the molecular formula C14H24FO3P and a molecular weight of 290.31 g/mol. Its IUPAC name is (1E,4S)-1-(diethoxyphosphorylmethylidene)-2-fluoro-4-prop-1-en-2-ylcyclohexane.

Molecular Properties

Compound Name(1E,4S)-1-(diethoxyphosphorylmethylidene)-2-fluoro-4-prop-1-en-2-ylcyclohexane
PubChem CID101027986
Molecular FormulaC14H24FO3P
Molecular Weight290.31 g/mol
Exact Mass290.14
IUPAC Name(1E,4S)-1-(diethoxyphosphorylmethylidene)-2-fluoro-4-prop-1-en-2-ylcyclohexane
SMILESC=C(C)[C@H]1CC/C(=C\P(=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/h10,12,14H,3,5-9H2,1-2,4H3/b13-10+/t12-,14?/m0/s1
InChIKeyYFDVEFSWHNSFDR-KIZSSPBKSA-N
XLogP4.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
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

1-(diethoxyphosphorylmethylidene)-2-nitrosocyclohexane
CID 174930789
2-ethoxy-1-methylidene-4-prop-1-en-2-ylcyclohexane
CID 162686808
3-(diethoxyphosphorylmethylidene)oxetane
CID 46203851
(4R,6Z)-6-[diethoxyphosphoryl(fluoro)methylidene]-1-methyl-4-prop-1-en-2-ylcyclohexene
CID 11120179
(1S,2R,5S,6R)-2-amino-4-(diethoxyphosphorylmethylidene)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
CID 57000842
(1S,2S,4E,5R,6S)-2-amino-4-(diethoxyphosphorylmethylidene)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
CID 142644773
ethyl (2E)-2-[(5R)-2-methyl-5-prop-1-en-2-ylcyclohexylidene]acetate
CID 135132587
(1R,2R,4S)-2-N-(2-diethoxyphosphorylethyl)-1-methyl-4-prop-1-en-2-ylcyclohexane-1,2-diamine
CID 102420547
2,3-bis(diethoxyphosphoryl)buta-1,3-diene
CID 23364349
cyclohexylidenemethyl(ethoxy)phosphinic acid
CID 86041854
cis-(2S,4R)-2-hydroperoxy-1-methylidene-4-prop-1-en-2-ylcyclohexane
CID 6431189
acetic acid;cis-(1S,5R)-2-methylidene-5-prop-1-en-2-ylcyclohexan-1-ol
CID 170839757

Frequently Asked Questions

What is the IUPAC name of (1E,4S)-1-(diethoxyphosphorylmethylidene)-2-fluoro-4-prop-1-en-2-ylcyclohexane?
The IUPAC name of (1E,4S)-1-(diethoxyphosphorylmethylidene)-2-fluoro-4-prop-1-en-2-ylcyclohexane (CID 101027986) is (1E,4S)-1-(diethoxyphosphorylmethylidene)-2-fluoro-4-prop-1-en-2-ylcyclohexane.
What is the SMILES notation for (1E,4S)-1-(diethoxyphosphorylmethylidene)-2-fluoro-4-prop-1-en-2-ylcyclohexane?
The canonical SMILES for (1E,4S)-1-(diethoxyphosphorylmethylidene)-2-fluoro-4-prop-1-en-2-ylcyclohexane is C=C(C)[C@H]1CC/C(=C\P(=O)(OCC)OCC)C(F)C1.
What is the InChIKey of (1E,4S)-1-(diethoxyphosphorylmethylidene)-2-fluoro-4-prop-1-en-2-ylcyclohexane?
The InChIKey is YFDVEFSWHNSFDR-KIZSSPBKSA-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/h10,12,14H,3,5-9H2,1-2,4H3/b13-10+/t12-,14?/m0/s1.
What are the key properties of (1E,4S)-1-(diethoxyphosphorylmethylidene)-2-fluoro-4-prop-1-en-2-ylcyclohexane?
(1E,4S)-1-(diethoxyphosphorylmethylidene)-2-fluoro-4-prop-1-en-2-ylcyclohexane has a molecular weight of 290.31 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4S)-1-(diethoxyphosphorylmethylidene)-2-fluoro-4-prop-1-en-2-ylcyclohexane is sourced from PubChem (CID 101027986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).