diethyl [(1S,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] phosphate

C14H25O4P — CID 135050523

IUPACdiethyl [(1S,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] phosphate
SMILESC=C(C)[C@@H]1CC=C(C)[C@@H](OP(=O)(OCC)OCC)C1
InChIInChI=1S/C14H25O4P/c1-6-16-19(15,17-7-2)18-14-10-13(11(3)4)9-8-12(14)5/h8,13-14H,3,6-7,9-10H2,1-2,4-5H3/t13-,14+/m1/s1
InChIKeyXSKAVZBOSITEEW-KGLIPLIRSA-N
MW288.32 g/mol
LogP4.49
Rot. Bonds7

About diethyl [(1S,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] phosphate

diethyl [(1S,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] phosphate (PubChem CID 135050523) has the molecular formula C14H25O4P and a molecular weight of 288.32 g/mol. Its IUPAC name is diethyl [(1S,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] phosphate.

Molecular Properties

Compound Namediethyl [(1S,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] phosphate
PubChem CID135050523
Molecular FormulaC14H25O4P
Molecular Weight288.32 g/mol
Exact Mass288.15
IUPAC Namediethyl [(1S,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] phosphate
SMILESC=C(C)[C@@H]1CC=C(C)[C@@H](OP(=O)(OCC)OCC)C1
InChIInChI=1S/C14H25O4P/c1-6-16-19(15,17-7-2)18-14-10-13(11(3)4)9-8-12(14)5/h8,13-14H,3,6-7,9-10H2,1-2,4-5H3/t13-,14+/m1/s1
InChIKeyXSKAVZBOSITEEW-KGLIPLIRSA-N
XLogP4.49
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 54.49
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-ethylcyclohex-3-en-1-yl] phosphate
CID 11414336
diethyl [(1R,2S)-2-ethylcyclohex-3-en-1-yl] phosphate
CID 101227861
Diethyl 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl phosphate
CID 101332558
3,7-Dimethyloct-6-enyl phosphate
CID 22742052
[(E,1R)-1-cyclohexylbut-2-enyl] diethyl phosphate
CID 10913271
[(E,1R)-1-cyclohexylhept-2-enyl] diethyl phosphate
CID 11056673
diethyl [(E,4R)-5-ethylhept-2-en-4-yl] phosphate
CID 11097868
[(E)-3-cyclohexylbut-2-enyl] diethyl phosphate
CID 11403548
[(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

Frequently Asked Questions

What is the IUPAC name of diethyl [(1S,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] phosphate?
The IUPAC name of diethyl [(1S,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] phosphate (CID 135050523) is diethyl [(1S,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] phosphate.
What is the SMILES notation for diethyl [(1S,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] phosphate?
The canonical SMILES for diethyl [(1S,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] phosphate is C=C(C)[C@@H]1CC=C(C)[C@@H](OP(=O)(OCC)OCC)C1.
What is the InChIKey of diethyl [(1S,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] phosphate?
The InChIKey is XSKAVZBOSITEEW-KGLIPLIRSA-N. The full InChI is InChI=1S/C14H25O4P/c1-6-16-19(15,17-7-2)18-14-10-13(11(3)4)9-8-12(14)5/h8,13-14H,3,6-7,9-10H2,1-2,4-5H3/t13-,14+/m1/s1.
What are the key properties of diethyl [(1S,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] phosphate?
diethyl [(1S,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] phosphate has a molecular weight of 288.32 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl [(1S,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] phosphate is sourced from PubChem (CID 135050523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).