(1-ethylcyclohexyl) 3,3-dimethylbutanoate

C14H26O2 — CID 90785853

IUPAC(1-ethylcyclohexyl) 3,3-dimethylbutanoate
SMILESCCC1(OC(=O)CC(C)(C)C)CCCCC1
InChIInChI=1S/C14H26O2/c1-5-14(9-7-6-8-10-14)16-12(15)11-13(2,3)4/h5-11H2,1-4H3
InChIKeyGQDFIRJMFDLFNU-UHFFFAOYSA-N
MW226.36 g/mol
LogP4.08
Rot. Bonds3

About (1-ethylcyclohexyl) 3,3-dimethylbutanoate

(1-ethylcyclohexyl) 3,3-dimethylbutanoate (PubChem CID 90785853) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is (1-ethylcyclohexyl) 3,3-dimethylbutanoate.

Molecular Properties

Compound Name(1-ethylcyclohexyl) 3,3-dimethylbutanoate
PubChem CID90785853
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name(1-ethylcyclohexyl) 3,3-dimethylbutanoate
SMILESCCC1(OC(=O)CC(C)(C)C)CCCCC1
InChIInChI=1S/C14H26O2/c1-5-14(9-7-6-8-10-14)16-12(15)11-13(2,3)4/h5-11H2,1-4H3
InChIKeyGQDFIRJMFDLFNU-UHFFFAOYSA-N
XLogP4.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1-ethylcyclohexyl) 3,3-dimethylbutanoate?
The IUPAC name of (1-ethylcyclohexyl) 3,3-dimethylbutanoate (CID 90785853) is (1-ethylcyclohexyl) 3,3-dimethylbutanoate.
What is the SMILES notation for (1-ethylcyclohexyl) 3,3-dimethylbutanoate?
The canonical SMILES for (1-ethylcyclohexyl) 3,3-dimethylbutanoate is CCC1(OC(=O)CC(C)(C)C)CCCCC1.
What is the InChIKey of (1-ethylcyclohexyl) 3,3-dimethylbutanoate?
The InChIKey is GQDFIRJMFDLFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2/c1-5-14(9-7-6-8-10-14)16-12(15)11-13(2,3)4/h5-11H2,1-4H3.
What are the key properties of (1-ethylcyclohexyl) 3,3-dimethylbutanoate?
(1-ethylcyclohexyl) 3,3-dimethylbutanoate has a molecular weight of 226.36 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylcyclohexyl) 3,3-dimethylbutanoate is sourced from PubChem (CID 90785853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).