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

C13H25O4P — CID 11277381

IUPACdiethyl [(1R,2R)-2-ethylcyclohept-3-en-1-yl] phosphate
SMILESCCOP(=O)(OCC)O[C@@H]1CCCC=C[C@H]1CC
InChIInChI=1S/C13H25O4P/c1-4-12-10-8-7-9-11-13(12)17-18(14,15-5-2)16-6-3/h8,10,12-13H,4-7,9,11H2,1-3H3/t12-,13-/m1/s1
InChIKeyHGJLBQJAHYBHHW-CHWSQXEVSA-N
MW276.31 g/mol
LogP4.32
Rot. Bonds7

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

diethyl [(1R,2R)-2-ethylcyclohept-3-en-1-yl] phosphate (PubChem CID 11277381) has the molecular formula C13H25O4P and a molecular weight of 276.31 g/mol. Its IUPAC name is diethyl [(1R,2R)-2-ethylcyclohept-3-en-1-yl] phosphate.

Molecular Properties

Compound Namediethyl [(1R,2R)-2-ethylcyclohept-3-en-1-yl] phosphate
PubChem CID11277381
Molecular FormulaC13H25O4P
Molecular Weight276.31 g/mol
Exact Mass276.15
IUPAC Namediethyl [(1R,2R)-2-ethylcyclohept-3-en-1-yl] phosphate
SMILESCCOP(=O)(OCC)O[C@@H]1CCCC=C[C@H]1CC
InChIInChI=1S/C13H25O4P/c1-4-12-10-8-7-9-11-13(12)17-18(14,15-5-2)16-6-3/h8,10,12-13H,4-7,9,11H2,1-3H3/t12-,13-/m1/s1
InChIKeyHGJLBQJAHYBHHW-CHWSQXEVSA-N
XLogP4.32
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 54.32
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-ethylcyclopent-3-en-1-yl] phosphate
CID 11288104
diethyl [(1R,2R)-2-ethylcyclohex-3-en-1-yl] phosphate
CID 11414336
diethyl [(1R,2S)-2-ethylcyclohex-3-en-1-yl] phosphate
CID 101227861
diethyl [(1S,2S)-2-ethylcyclopent-3-en-1-yl] phosphate
CID 11288103
[(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
diethyl [(1R,2R)-2-prop-2-enylcyclohex-3-en-1-yl] phosphate
CID 134863849
[(3R,5S)-5,9-dimethyldeca-1,8-dien-3-yl] diethyl phosphate
CID 134939360
diethyl [(1R,2S)-2-ethylcyclopent-3-en-1-yl] phosphate
CID 139263587
diethyl [(1R,2S)-2-ethylcyclohept-3-en-1-yl] phosphate
CID 139263588
diethyl [(1S,2R)-2-ethylcyclohex-3-en-1-yl] phosphate
CID 11436945

Frequently Asked Questions

What is the IUPAC name of diethyl [(1R,2R)-2-ethylcyclohept-3-en-1-yl] phosphate?
The IUPAC name of diethyl [(1R,2R)-2-ethylcyclohept-3-en-1-yl] phosphate (CID 11277381) is diethyl [(1R,2R)-2-ethylcyclohept-3-en-1-yl] phosphate.
What is the SMILES notation for diethyl [(1R,2R)-2-ethylcyclohept-3-en-1-yl] phosphate?
The canonical SMILES for diethyl [(1R,2R)-2-ethylcyclohept-3-en-1-yl] phosphate is CCOP(=O)(OCC)O[C@@H]1CCCC=C[C@H]1CC.
What is the InChIKey of diethyl [(1R,2R)-2-ethylcyclohept-3-en-1-yl] phosphate?
The InChIKey is HGJLBQJAHYBHHW-CHWSQXEVSA-N. The full InChI is InChI=1S/C13H25O4P/c1-4-12-10-8-7-9-11-13(12)17-18(14,15-5-2)16-6-3/h8,10,12-13H,4-7,9,11H2,1-3H3/t12-,13-/m1/s1.
What are the key properties of diethyl [(1R,2R)-2-ethylcyclohept-3-en-1-yl] phosphate?
diethyl [(1R,2R)-2-ethylcyclohept-3-en-1-yl] phosphate has a molecular weight of 276.31 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl [(1R,2R)-2-ethylcyclohept-3-en-1-yl] phosphate is sourced from PubChem (CID 11277381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).