2-[1-(3,3-dimethylcyclohexyl)ethoxy]ethyl 2-methylpropanoate

C16H30O3 — CID 142609744

IUPAC2-[1-(3,3-dimethylcyclohexyl)ethoxy]ethyl 2-methylpropanoate
SMILESCC(C)C(=O)OCCOC(C)C1CCCC(C)(C)C1
InChIInChI=1S/C16H30O3/c1-12(2)15(17)19-10-9-18-13(3)14-7-6-8-16(4,5)11-14/h12-14H,6-11H2,1-5H3
InChIKeyQBZJBMICYOUSJS-UHFFFAOYSA-N
MW270.41 g/mol
LogP3.81
Rot. Bonds6

About 2-[1-(3,3-dimethylcyclohexyl)ethoxy]ethyl 2-methylpropanoate

2-[1-(3,3-dimethylcyclohexyl)ethoxy]ethyl 2-methylpropanoate (PubChem CID 142609744) has the molecular formula C16H30O3 and a molecular weight of 270.41 g/mol. Its IUPAC name is 2-[1-(3,3-dimethylcyclohexyl)ethoxy]ethyl 2-methylpropanoate.

Molecular Properties

Compound Name2-[1-(3,3-dimethylcyclohexyl)ethoxy]ethyl 2-methylpropanoate
PubChem CID142609744
Molecular FormulaC16H30O3
Molecular Weight270.41 g/mol
Exact Mass270.22
IUPAC Name2-[1-(3,3-dimethylcyclohexyl)ethoxy]ethyl 2-methylpropanoate
SMILESCC(C)C(=O)OCCOC(C)C1CCCC(C)(C)C1
InChIInChI=1S/C16H30O3/c1-12(2)15(17)19-10-9-18-13(3)14-7-6-8-16(4,5)11-14/h12-14H,6-11H2,1-5H3
InChIKeyQBZJBMICYOUSJS-UHFFFAOYSA-N
XLogP3.81
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.41
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,3-dimethylcyclohexyl)ethoxy]ethyl 2-methylpropanoate?
The IUPAC name of 2-[1-(3,3-dimethylcyclohexyl)ethoxy]ethyl 2-methylpropanoate (CID 142609744) is 2-[1-(3,3-dimethylcyclohexyl)ethoxy]ethyl 2-methylpropanoate.
What is the SMILES notation for 2-[1-(3,3-dimethylcyclohexyl)ethoxy]ethyl 2-methylpropanoate?
The canonical SMILES for 2-[1-(3,3-dimethylcyclohexyl)ethoxy]ethyl 2-methylpropanoate is CC(C)C(=O)OCCOC(C)C1CCCC(C)(C)C1.
What is the InChIKey of 2-[1-(3,3-dimethylcyclohexyl)ethoxy]ethyl 2-methylpropanoate?
The InChIKey is QBZJBMICYOUSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O3/c1-12(2)15(17)19-10-9-18-13(3)14-7-6-8-16(4,5)11-14/h12-14H,6-11H2,1-5H3.
What are the key properties of 2-[1-(3,3-dimethylcyclohexyl)ethoxy]ethyl 2-methylpropanoate?
2-[1-(3,3-dimethylcyclohexyl)ethoxy]ethyl 2-methylpropanoate has a molecular weight of 270.41 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,3-dimethylcyclohexyl)ethoxy]ethyl 2-methylpropanoate is sourced from PubChem (CID 142609744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).