(4-ethyl-4-methylcyclohexyl) 2-methylpropanoate

C13H24O2 — CID 130196115

IUPAC(4-ethyl-4-methylcyclohexyl) 2-methylpropanoate
SMILESCCC1(C)CCC(OC(=O)C(C)C)CC1
InChIInChI=1S/C13H24O2/c1-5-13(4)8-6-11(7-9-13)15-12(14)10(2)3/h10-11H,5-9H2,1-4H3
InChIKeyCLWLQMKRAYAJDY-UHFFFAOYSA-N
MW212.33 g/mol
LogP3.54
Rot. Bonds3

About (4-ethyl-4-methylcyclohexyl) 2-methylpropanoate

(4-ethyl-4-methylcyclohexyl) 2-methylpropanoate (PubChem CID 130196115) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is (4-ethyl-4-methylcyclohexyl) 2-methylpropanoate.

Molecular Properties

Compound Name(4-ethyl-4-methylcyclohexyl) 2-methylpropanoate
PubChem CID130196115
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name(4-ethyl-4-methylcyclohexyl) 2-methylpropanoate
SMILESCCC1(C)CCC(OC(=O)C(C)C)CC1
InChIInChI=1S/C13H24O2/c1-5-13(4)8-6-11(7-9-13)15-12(14)10(2)3/h10-11H,5-9H2,1-4H3
InChIKeyCLWLQMKRAYAJDY-UHFFFAOYSA-N
XLogP3.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4-ethyl-4-methylcyclohexyl) 2-methylpropanoate?
The IUPAC name of (4-ethyl-4-methylcyclohexyl) 2-methylpropanoate (CID 130196115) is (4-ethyl-4-methylcyclohexyl) 2-methylpropanoate.
What is the SMILES notation for (4-ethyl-4-methylcyclohexyl) 2-methylpropanoate?
The canonical SMILES for (4-ethyl-4-methylcyclohexyl) 2-methylpropanoate is CCC1(C)CCC(OC(=O)C(C)C)CC1.
What is the InChIKey of (4-ethyl-4-methylcyclohexyl) 2-methylpropanoate?
The InChIKey is CLWLQMKRAYAJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2/c1-5-13(4)8-6-11(7-9-13)15-12(14)10(2)3/h10-11H,5-9H2,1-4H3.
What are the key properties of (4-ethyl-4-methylcyclohexyl) 2-methylpropanoate?
(4-ethyl-4-methylcyclohexyl) 2-methylpropanoate has a molecular weight of 212.33 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-4-methylcyclohexyl) 2-methylpropanoate is sourced from PubChem (CID 130196115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).