diethyl [(1R,2S)-2-ethylcyclohex-3-en-1-yl] phosphate

C12H23O4P — CID 101227861

IUPACdiethyl [(1R,2S)-2-ethylcyclohex-3-en-1-yl] phosphate
SMILESCCOP(=O)(OCC)O[C@@H]1CCC=C[C@@H]1CC
InChIInChI=1S/C12H23O4P/c1-4-11-9-7-8-10-12(11)16-17(13,14-5-2)15-6-3/h7,9,11-12H,4-6,8,10H2,1-3H3/t11-,12+/m0/s1
InChIKeyFNPJWEWOISYREZ-NWDGAFQWSA-N
MW262.29 g/mol
LogP3.93
Rot. Bonds7

About diethyl [(1R,2S)-2-ethylcyclohex-3-en-1-yl] phosphate

diethyl [(1R,2S)-2-ethylcyclohex-3-en-1-yl] phosphate (PubChem CID 101227861) has the molecular formula C12H23O4P and a molecular weight of 262.29 g/mol. Its IUPAC name is diethyl [(1R,2S)-2-ethylcyclohex-3-en-1-yl] phosphate.

Molecular Properties

Compound Namediethyl [(1R,2S)-2-ethylcyclohex-3-en-1-yl] phosphate
PubChem CID101227861
Molecular FormulaC12H23O4P
Molecular Weight262.29 g/mol
Exact Mass262.13
IUPAC Namediethyl [(1R,2S)-2-ethylcyclohex-3-en-1-yl] phosphate
SMILESCCOP(=O)(OCC)O[C@@H]1CCC=C[C@@H]1CC
InChIInChI=1S/C12H23O4P/c1-4-11-9-7-8-10-12(11)16-17(13,14-5-2)15-6-3/h7,9,11-12H,4-6,8,10H2,1-3H3/t11-,12+/m0/s1
InChIKeyFNPJWEWOISYREZ-NWDGAFQWSA-N
XLogP3.93
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [(1R,2R)-2-ethylcyclohept-3-en-1-yl] phosphate
CID 11277381
diethyl [(1R,2R)-2-ethylcyclopent-3-en-1-yl] phosphate
CID 11288104
diethyl [(1R,2R)-2-ethylcyclohex-3-en-1-yl] phosphate
CID 11414336
[(E,1R)-1-cyclohexylbut-2-enyl] diethyl phosphate
CID 10913271
diethyl [(E,4R)-5-ethylhept-2-en-4-yl] phosphate
CID 11097868
diethyl [(1S,2S)-2-ethylcyclopent-3-en-1-yl] phosphate
CID 11288103
[(E)-3-cyclohexylprop-2-enyl] diethyl phosphate
CID 11460071
diethyl [(1R,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] phosphate
CID 14415571
[(Z)-3-cyclohexylprop-2-enyl] diethyl phosphate
CID 102246290
[(1R,5R)-1-deuterio-5-methylcyclohex-2-en-1-yl] diethyl phosphate
CID 134842119
diethyl [(1R,2R)-2-prop-2-enylcyclopent-3-en-1-yl] phosphate
CID 134852509
diethyl [(1S,5R)-5-methylcyclohex-2-en-1-yl] phosphate
CID 134860073

Frequently Asked Questions

What is the IUPAC name of diethyl [(1R,2S)-2-ethylcyclohex-3-en-1-yl] phosphate?
The IUPAC name of diethyl [(1R,2S)-2-ethylcyclohex-3-en-1-yl] phosphate (CID 101227861) is diethyl [(1R,2S)-2-ethylcyclohex-3-en-1-yl] phosphate.
What is the SMILES notation for diethyl [(1R,2S)-2-ethylcyclohex-3-en-1-yl] phosphate?
The canonical SMILES for diethyl [(1R,2S)-2-ethylcyclohex-3-en-1-yl] phosphate is CCOP(=O)(OCC)O[C@@H]1CCC=C[C@@H]1CC.
What is the InChIKey of diethyl [(1R,2S)-2-ethylcyclohex-3-en-1-yl] phosphate?
The InChIKey is FNPJWEWOISYREZ-NWDGAFQWSA-N. The full InChI is InChI=1S/C12H23O4P/c1-4-11-9-7-8-10-12(11)16-17(13,14-5-2)15-6-3/h7,9,11-12H,4-6,8,10H2,1-3H3/t11-,12+/m0/s1.
What are the key properties of diethyl [(1R,2S)-2-ethylcyclohex-3-en-1-yl] phosphate?
diethyl [(1R,2S)-2-ethylcyclohex-3-en-1-yl] phosphate has a molecular weight of 262.29 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl [(1R,2S)-2-ethylcyclohex-3-en-1-yl] phosphate is sourced from PubChem (CID 101227861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).