(1-ethylcyclohexyl) 2,2-dimethylbutanoate

C14H26O2 — CID 18336203

IUPAC(1-ethylcyclohexyl) 2,2-dimethylbutanoate
SMILESCCC1(OC(=O)C(C)(C)CC)CCCCC1
InChIInChI=1S/C14H26O2/c1-5-13(3,4)12(15)16-14(6-2)10-8-7-9-11-14/h5-11H2,1-4H3
InChIKeyJADXHQQLSHJQSQ-UHFFFAOYSA-N
MW226.36 g/mol
LogP4.08
Rot. Bonds4

About (1-ethylcyclohexyl) 2,2-dimethylbutanoate

(1-ethylcyclohexyl) 2,2-dimethylbutanoate (PubChem CID 18336203) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is (1-ethylcyclohexyl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(1-ethylcyclohexyl) 2,2-dimethylbutanoate
PubChem CID18336203
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name(1-ethylcyclohexyl) 2,2-dimethylbutanoate
SMILESCCC1(OC(=O)C(C)(C)CC)CCCCC1
InChIInChI=1S/C14H26O2/c1-5-13(3,4)12(15)16-14(6-2)10-8-7-9-11-14/h5-11H2,1-4H3
InChIKeyJADXHQQLSHJQSQ-UHFFFAOYSA-N
XLogP4.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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) 2,2-dimethylbutanoate?
The IUPAC name of (1-ethylcyclohexyl) 2,2-dimethylbutanoate (CID 18336203) is (1-ethylcyclohexyl) 2,2-dimethylbutanoate.
What is the SMILES notation for (1-ethylcyclohexyl) 2,2-dimethylbutanoate?
The canonical SMILES for (1-ethylcyclohexyl) 2,2-dimethylbutanoate is CCC1(OC(=O)C(C)(C)CC)CCCCC1.
What is the InChIKey of (1-ethylcyclohexyl) 2,2-dimethylbutanoate?
The InChIKey is JADXHQQLSHJQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2/c1-5-13(3,4)12(15)16-14(6-2)10-8-7-9-11-14/h5-11H2,1-4H3.
What are the key properties of (1-ethylcyclohexyl) 2,2-dimethylbutanoate?
(1-ethylcyclohexyl) 2,2-dimethylbutanoate has a molecular weight of 226.36 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylcyclohexyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 18336203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).