diethyl 4-(2,6,6-trimethylcyclohexen-1-yl)but-1-en-2-yl phosphate

C17H31O4P — CID 11438922

IUPACdiethyl 4-(2,6,6-trimethylcyclohexen-1-yl)but-1-en-2-yl phosphate
SMILESC=C(CCC1=C(C)CCCC1(C)C)OP(=O)(OCC)OCC
InChIInChI=1S/C17H31O4P/c1-7-19-22(18,20-8-2)21-15(4)11-12-16-14(3)10-9-13-17(16,5)6/h4,7-13H2,1-3,5-6H3
InChIKeyDGFGGHOIAREXCU-UHFFFAOYSA-N
MW330.41 g/mol
LogP6.00
Rot. Bonds9

About diethyl 4-(2,6,6-trimethylcyclohexen-1-yl)but-1-en-2-yl phosphate

diethyl 4-(2,6,6-trimethylcyclohexen-1-yl)but-1-en-2-yl phosphate (PubChem CID 11438922) has the molecular formula C17H31O4P and a molecular weight of 330.41 g/mol. Its IUPAC name is diethyl 4-(2,6,6-trimethylcyclohexen-1-yl)but-1-en-2-yl phosphate.

Molecular Properties

Compound Namediethyl 4-(2,6,6-trimethylcyclohexen-1-yl)but-1-en-2-yl phosphate
PubChem CID11438922
Molecular FormulaC17H31O4P
Molecular Weight330.41 g/mol
Exact Mass330.20
IUPAC Namediethyl 4-(2,6,6-trimethylcyclohexen-1-yl)but-1-en-2-yl phosphate
SMILESC=C(CCC1=C(C)CCCC1(C)C)OP(=O)(OCC)OCC
InChIInChI=1S/C17H31O4P/c1-7-19-22(18,20-8-2)21-15(4)11-12-16-14(3)10-9-13-17(16,5)6/h4,7-13H2,1-3,5-6H3
InChIKeyDGFGGHOIAREXCU-UHFFFAOYSA-N
XLogP6.00
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.41
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 4-(2,6,6-trimethylcyclohexen-1-yl)but-1-en-2-yl phosphate?
The IUPAC name of diethyl 4-(2,6,6-trimethylcyclohexen-1-yl)but-1-en-2-yl phosphate (CID 11438922) is diethyl 4-(2,6,6-trimethylcyclohexen-1-yl)but-1-en-2-yl phosphate.
What is the SMILES notation for diethyl 4-(2,6,6-trimethylcyclohexen-1-yl)but-1-en-2-yl phosphate?
The canonical SMILES for diethyl 4-(2,6,6-trimethylcyclohexen-1-yl)but-1-en-2-yl phosphate is C=C(CCC1=C(C)CCCC1(C)C)OP(=O)(OCC)OCC.
What is the InChIKey of diethyl 4-(2,6,6-trimethylcyclohexen-1-yl)but-1-en-2-yl phosphate?
The InChIKey is DGFGGHOIAREXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31O4P/c1-7-19-22(18,20-8-2)21-15(4)11-12-16-14(3)10-9-13-17(16,5)6/h4,7-13H2,1-3,5-6H3.
What are the key properties of diethyl 4-(2,6,6-trimethylcyclohexen-1-yl)but-1-en-2-yl phosphate?
diethyl 4-(2,6,6-trimethylcyclohexen-1-yl)but-1-en-2-yl phosphate has a molecular weight of 330.41 g/mol, XLogP of 6.00, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-(2,6,6-trimethylcyclohexen-1-yl)but-1-en-2-yl phosphate is sourced from PubChem (CID 11438922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).