methyl 2-diethoxyphosphoryloxy-4,4-dimethylcyclohexene-1-carboxylate

C14H25O6P — CID 11023638

IUPACmethyl 2-diethoxyphosphoryloxy-4,4-dimethylcyclohexene-1-carboxylate
SMILESCCOP(=O)(OCC)OC1=C(C(=O)OC)CCC(C)(C)C1
InChIInChI=1S/C14H25O6P/c1-6-18-21(16,19-7-2)20-12-10-14(3,4)9-8-11(12)13(15)17-5/h6-10H2,1-5H3
InChIKeyLXOQUIZOXKFBLI-UHFFFAOYSA-N
MW320.32 g/mol
LogP3.82
Rot. Bonds7

About methyl 2-diethoxyphosphoryloxy-4,4-dimethylcyclohexene-1-carboxylate

methyl 2-diethoxyphosphoryloxy-4,4-dimethylcyclohexene-1-carboxylate (PubChem CID 11023638) has the molecular formula C14H25O6P and a molecular weight of 320.32 g/mol. Its IUPAC name is methyl 2-diethoxyphosphoryloxy-4,4-dimethylcyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-diethoxyphosphoryloxy-4,4-dimethylcyclohexene-1-carboxylate
PubChem CID11023638
Molecular FormulaC14H25O6P
Molecular Weight320.32 g/mol
Exact Mass320.14
IUPAC Namemethyl 2-diethoxyphosphoryloxy-4,4-dimethylcyclohexene-1-carboxylate
SMILESCCOP(=O)(OCC)OC1=C(C(=O)OC)CCC(C)(C)C1
InChIInChI=1S/C14H25O6P/c1-6-18-21(16,19-7-2)20-12-10-14(3,4)9-8-11(12)13(15)17-5/h6-10H2,1-5H3
InChIKeyLXOQUIZOXKFBLI-UHFFFAOYSA-N
XLogP3.82
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

methyl (1S,4S)-3-diethoxyphosphoryloxy-4,7,7-trimethylbicyclo[2.2.1]hept-2-ene-2-carboxylate
CID 15701441
methyl 6-(3,4-dichlorophenyl)-2-diethoxyphosphoryloxy-4,6-dimethylcyclohexene-1-carboxylate
CID 67158781
methyl 5-diethoxyphosphoryloxyfuran-2-carboxylate
CID 134693338
methyl 2-amino-3,3-dimethylcyclopentene-1-carboxylate
CID 90258796
methyl 2-methylcyclobutene-1-carboxylate
CID 21107903
ethyl 4-(2-diethoxyphosphoryloxycyclopenten-1-yl)benzoate
CID 46854280
methyl (1Z)-2-diphenoxyphosphoryloxycyclooctene-1-carboxylate
CID 10982605
methyl 4-methyl-4-(trifluoromethyl)-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate
CID 178085623
methyl 4-(2-diethoxyphosphorylacetyl)benzoate
CID 86060714
methyl 6,6-dimethyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate
CID 114748196
1-O,2-O-diethyl 4-O,5-O-dimethyl cyclohexa-1,4-diene-1,2,4,5-tetracarboxylate
CID 134086921
[(8aS)-8a-methyl-6-oxo-3,4,7,8-tetrahydronaphthalen-1-yl] diethyl phosphate
CID 102574215

Frequently Asked Questions

What is the IUPAC name of methyl 2-diethoxyphosphoryloxy-4,4-dimethylcyclohexene-1-carboxylate?
The IUPAC name of methyl 2-diethoxyphosphoryloxy-4,4-dimethylcyclohexene-1-carboxylate (CID 11023638) is methyl 2-diethoxyphosphoryloxy-4,4-dimethylcyclohexene-1-carboxylate.
What is the SMILES notation for methyl 2-diethoxyphosphoryloxy-4,4-dimethylcyclohexene-1-carboxylate?
The canonical SMILES for methyl 2-diethoxyphosphoryloxy-4,4-dimethylcyclohexene-1-carboxylate is CCOP(=O)(OCC)OC1=C(C(=O)OC)CCC(C)(C)C1.
What is the InChIKey of methyl 2-diethoxyphosphoryloxy-4,4-dimethylcyclohexene-1-carboxylate?
The InChIKey is LXOQUIZOXKFBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25O6P/c1-6-18-21(16,19-7-2)20-12-10-14(3,4)9-8-11(12)13(15)17-5/h6-10H2,1-5H3.
What are the key properties of methyl 2-diethoxyphosphoryloxy-4,4-dimethylcyclohexene-1-carboxylate?
methyl 2-diethoxyphosphoryloxy-4,4-dimethylcyclohexene-1-carboxylate has a molecular weight of 320.32 g/mol, XLogP of 3.82, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-diethoxyphosphoryloxy-4,4-dimethylcyclohexene-1-carboxylate is sourced from PubChem (CID 11023638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).