[(1R,5R)-1-deuterio-5-methylcyclohex-2-en-1-yl] diethyl phosphate

C11H21O4P — CID 134842119

IUPAC[(1R,5R)-1-deuterio-5-methylcyclohex-2-en-1-yl] diethyl phosphate
SMILES[2H][C@]1(OP(=O)(OCC)OCC)C=CC[C@@H](C)C1
InChIInChI=1S/C11H21O4P/c1-4-13-16(12,14-5-2)15-11-8-6-7-10(3)9-11/h6,8,10-11H,4-5,7,9H2,1-3H3/t10-,11+/m1/s1/i11D
InChIKeyOYRGKNPNMAKIMY-PKAGNYOUSA-N
MW249.27 g/mol
LogP3.54
Rot. Bonds6

About [(1R,5R)-1-deuterio-5-methylcyclohex-2-en-1-yl] diethyl phosphate

[(1R,5R)-1-deuterio-5-methylcyclohex-2-en-1-yl] diethyl phosphate (PubChem CID 134842119) has the molecular formula C11H21O4P and a molecular weight of 249.27 g/mol. Its IUPAC name is [(1R,5R)-1-deuterio-5-methylcyclohex-2-en-1-yl] diethyl phosphate.

Molecular Properties

Compound Name[(1R,5R)-1-deuterio-5-methylcyclohex-2-en-1-yl] diethyl phosphate
PubChem CID134842119
Molecular FormulaC11H21O4P
Molecular Weight249.27 g/mol
Exact Mass249.12
IUPAC Name[(1R,5R)-1-deuterio-5-methylcyclohex-2-en-1-yl] diethyl phosphate
SMILES[2H][C@]1(OP(=O)(OCC)OCC)C=CC[C@@H](C)C1
InChIInChI=1S/C11H21O4P/c1-4-13-16(12,14-5-2)15-11-8-6-7-10(3)9-11/h6,8,10-11H,4-5,7,9H2,1-3H3/t10-,11+/m1/s1/i11D
InChIKeyOYRGKNPNMAKIMY-PKAGNYOUSA-N
XLogP3.54
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 53.54
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

[1-(Difluoromethyl)cyclohex-2-en-1-yl] diethyl phosphate
CID 176437744
Cyclohex-2-en-1-yl diethyl phosphate
CID 10421524
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
diethyl [(1R,2S)-2-ethylcyclohex-3-en-1-yl] phosphate
CID 101227861
Bicyclo[3.2.1]oct-3-en-2-yl diethyl phosphate
CID 371768
[(E,1R)-1-cyclohexylbut-2-enyl] diethyl phosphate
CID 10913271
diethyl [(E,3R)-2-methylhex-4-en-3-yl] phosphate
CID 10988693
diethyl [(E,4R)-oct-2-en-4-yl] phosphate
CID 11032737
[(E,1R)-1-cyclohexylhept-2-enyl] diethyl phosphate
CID 11056673
diethyl [(E,4R)-5-ethylhept-2-en-4-yl] phosphate
CID 11097868

Frequently Asked Questions

What is the IUPAC name of [(1R,5R)-1-deuterio-5-methylcyclohex-2-en-1-yl] diethyl phosphate?
The IUPAC name of [(1R,5R)-1-deuterio-5-methylcyclohex-2-en-1-yl] diethyl phosphate (CID 134842119) is [(1R,5R)-1-deuterio-5-methylcyclohex-2-en-1-yl] diethyl phosphate.
What is the SMILES notation for [(1R,5R)-1-deuterio-5-methylcyclohex-2-en-1-yl] diethyl phosphate?
The canonical SMILES for [(1R,5R)-1-deuterio-5-methylcyclohex-2-en-1-yl] diethyl phosphate is [2H][C@]1(OP(=O)(OCC)OCC)C=CC[C@@H](C)C1.
What is the InChIKey of [(1R,5R)-1-deuterio-5-methylcyclohex-2-en-1-yl] diethyl phosphate?
The InChIKey is OYRGKNPNMAKIMY-PKAGNYOUSA-N. The full InChI is InChI=1S/C11H21O4P/c1-4-13-16(12,14-5-2)15-11-8-6-7-10(3)9-11/h6,8,10-11H,4-5,7,9H2,1-3H3/t10-,11+/m1/s1/i11D.
What are the key properties of [(1R,5R)-1-deuterio-5-methylcyclohex-2-en-1-yl] diethyl phosphate?
[(1R,5R)-1-deuterio-5-methylcyclohex-2-en-1-yl] diethyl phosphate has a molecular weight of 249.27 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R)-1-deuterio-5-methylcyclohex-2-en-1-yl] diethyl phosphate is sourced from PubChem (CID 134842119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).