(1-methylcyclohexyl) 3,3-dimethylbutanoate

C13H24O2 — CID 69494623

IUPAC(1-methylcyclohexyl) 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)OC1(C)CCCCC1
InChIInChI=1S/C13H24O2/c1-12(2,3)10-11(14)15-13(4)8-6-5-7-9-13/h5-10H2,1-4H3
InChIKeyJLOBZTMADOFKHU-UHFFFAOYSA-N
MW212.33 g/mol
LogP3.69
Rot. Bonds2

About (1-methylcyclohexyl) 3,3-dimethylbutanoate

(1-methylcyclohexyl) 3,3-dimethylbutanoate (PubChem CID 69494623) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is (1-methylcyclohexyl) 3,3-dimethylbutanoate.

Molecular Properties

Compound Name(1-methylcyclohexyl) 3,3-dimethylbutanoate
PubChem CID69494623
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name(1-methylcyclohexyl) 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)OC1(C)CCCCC1
InChIInChI=1S/C13H24O2/c1-12(2,3)10-11(14)15-13(4)8-6-5-7-9-13/h5-10H2,1-4H3
InChIKeyJLOBZTMADOFKHU-UHFFFAOYSA-N
XLogP3.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1-methylcyclohexyl) 3,3-dimethylbutanoate?
The IUPAC name of (1-methylcyclohexyl) 3,3-dimethylbutanoate (CID 69494623) is (1-methylcyclohexyl) 3,3-dimethylbutanoate.
What is the SMILES notation for (1-methylcyclohexyl) 3,3-dimethylbutanoate?
The canonical SMILES for (1-methylcyclohexyl) 3,3-dimethylbutanoate is CC(C)(C)CC(=O)OC1(C)CCCCC1.
What is the InChIKey of (1-methylcyclohexyl) 3,3-dimethylbutanoate?
The InChIKey is JLOBZTMADOFKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2/c1-12(2,3)10-11(14)15-13(4)8-6-5-7-9-13/h5-10H2,1-4H3.
What are the key properties of (1-methylcyclohexyl) 3,3-dimethylbutanoate?
(1-methylcyclohexyl) 3,3-dimethylbutanoate has a molecular weight of 212.33 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclohexyl) 3,3-dimethylbutanoate is sourced from PubChem (CID 69494623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).