2-O-ethyl 1-O-propyl 5-ethyl-3,3,4-trimethylcyclohexene-1,2-dicarboxylate

C18H30O4 — CID 146562634

IUPAC2-O-ethyl 1-O-propyl 5-ethyl-3,3,4-trimethylcyclohexene-1,2-dicarboxylate
SMILESCCCOC(=O)C1=C(C(=O)OCC)C(C)(C)C(C)C(CC)C1
InChIInChI=1S/C18H30O4/c1-7-10-22-16(19)14-11-13(8-2)12(4)18(5,6)15(14)17(20)21-9-3/h12-13H,7-11H2,1-6H3
InChIKeyAOVMIISPFJIBRZ-UHFFFAOYSA-N
MW310.43 g/mol
LogP3.89
Rot. Bonds6

About 2-O-ethyl 1-O-propyl 5-ethyl-3,3,4-trimethylcyclohexene-1,2-dicarboxylate

2-O-ethyl 1-O-propyl 5-ethyl-3,3,4-trimethylcyclohexene-1,2-dicarboxylate (PubChem CID 146562634) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is 2-O-ethyl 1-O-propyl 5-ethyl-3,3,4-trimethylcyclohexene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 1-O-propyl 5-ethyl-3,3,4-trimethylcyclohexene-1,2-dicarboxylate
PubChem CID146562634
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name2-O-ethyl 1-O-propyl 5-ethyl-3,3,4-trimethylcyclohexene-1,2-dicarboxylate
SMILESCCCOC(=O)C1=C(C(=O)OCC)C(C)(C)C(C)C(CC)C1
InChIInChI=1S/C18H30O4/c1-7-10-22-16(19)14-11-13(8-2)12(4)18(5,6)15(14)17(20)21-9-3/h12-13H,7-11H2,1-6H3
InChIKeyAOVMIISPFJIBRZ-UHFFFAOYSA-N
XLogP3.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 1-O-propyl 5-ethyl-3,3,4-trimethylcyclohexene-1,2-dicarboxylate?
The IUPAC name of 2-O-ethyl 1-O-propyl 5-ethyl-3,3,4-trimethylcyclohexene-1,2-dicarboxylate (CID 146562634) is 2-O-ethyl 1-O-propyl 5-ethyl-3,3,4-trimethylcyclohexene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 1-O-propyl 5-ethyl-3,3,4-trimethylcyclohexene-1,2-dicarboxylate?
The canonical SMILES for 2-O-ethyl 1-O-propyl 5-ethyl-3,3,4-trimethylcyclohexene-1,2-dicarboxylate is CCCOC(=O)C1=C(C(=O)OCC)C(C)(C)C(C)C(CC)C1.
What is the InChIKey of 2-O-ethyl 1-O-propyl 5-ethyl-3,3,4-trimethylcyclohexene-1,2-dicarboxylate?
The InChIKey is AOVMIISPFJIBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O4/c1-7-10-22-16(19)14-11-13(8-2)12(4)18(5,6)15(14)17(20)21-9-3/h12-13H,7-11H2,1-6H3.
What are the key properties of 2-O-ethyl 1-O-propyl 5-ethyl-3,3,4-trimethylcyclohexene-1,2-dicarboxylate?
2-O-ethyl 1-O-propyl 5-ethyl-3,3,4-trimethylcyclohexene-1,2-dicarboxylate has a molecular weight of 310.43 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 1-O-propyl 5-ethyl-3,3,4-trimethylcyclohexene-1,2-dicarboxylate is sourced from PubChem (CID 146562634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).