(1-ethoxy-3-methyl-1-oxobutan-2-yl) 1-methylcyclohexane-1-carboxylate

C15H26O4 — CID 58097045

IUPAC(1-ethoxy-3-methyl-1-oxobutan-2-yl) 1-methylcyclohexane-1-carboxylate
SMILESCCOC(=O)C(OC(=O)C1(C)CCCCC1)C(C)C
InChIInChI=1S/C15H26O4/c1-5-18-13(16)12(11(2)3)19-14(17)15(4)9-7-6-8-10-15/h11-12H,5-10H2,1-4H3
InChIKeyGSINRIAYHOUCJI-UHFFFAOYSA-N
MW270.37 g/mol
LogP3.09
Rot. Bonds5

About (1-ethoxy-3-methyl-1-oxobutan-2-yl) 1-methylcyclohexane-1-carboxylate

(1-ethoxy-3-methyl-1-oxobutan-2-yl) 1-methylcyclohexane-1-carboxylate (PubChem CID 58097045) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is (1-ethoxy-3-methyl-1-oxobutan-2-yl) 1-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name(1-ethoxy-3-methyl-1-oxobutan-2-yl) 1-methylcyclohexane-1-carboxylate
PubChem CID58097045
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Name(1-ethoxy-3-methyl-1-oxobutan-2-yl) 1-methylcyclohexane-1-carboxylate
SMILESCCOC(=O)C(OC(=O)C1(C)CCCCC1)C(C)C
InChIInChI=1S/C15H26O4/c1-5-18-13(16)12(11(2)3)19-14(17)15(4)9-7-6-8-10-15/h11-12H,5-10H2,1-4H3
InChIKeyGSINRIAYHOUCJI-UHFFFAOYSA-N
XLogP3.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-ethoxy-3-methyl-1-oxobutan-2-yl) 1-methylcyclohexane-1-carboxylate?
The IUPAC name of (1-ethoxy-3-methyl-1-oxobutan-2-yl) 1-methylcyclohexane-1-carboxylate (CID 58097045) is (1-ethoxy-3-methyl-1-oxobutan-2-yl) 1-methylcyclohexane-1-carboxylate.
What is the SMILES notation for (1-ethoxy-3-methyl-1-oxobutan-2-yl) 1-methylcyclohexane-1-carboxylate?
The canonical SMILES for (1-ethoxy-3-methyl-1-oxobutan-2-yl) 1-methylcyclohexane-1-carboxylate is CCOC(=O)C(OC(=O)C1(C)CCCCC1)C(C)C.
What is the InChIKey of (1-ethoxy-3-methyl-1-oxobutan-2-yl) 1-methylcyclohexane-1-carboxylate?
The InChIKey is GSINRIAYHOUCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O4/c1-5-18-13(16)12(11(2)3)19-14(17)15(4)9-7-6-8-10-15/h11-12H,5-10H2,1-4H3.
What are the key properties of (1-ethoxy-3-methyl-1-oxobutan-2-yl) 1-methylcyclohexane-1-carboxylate?
(1-ethoxy-3-methyl-1-oxobutan-2-yl) 1-methylcyclohexane-1-carboxylate has a molecular weight of 270.37 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethoxy-3-methyl-1-oxobutan-2-yl) 1-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 58097045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).