[2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methylpropyl] cyclobutanecarboxylate

C19H34O3 — CID 12022014

IUPAC[2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methylpropyl] cyclobutanecarboxylate
SMILESCC(OC(C)(C)COC(=O)C1CCC1)C1CCCC(C)(C)C1
InChIInChI=1S/C19H34O3/c1-14(16-10-7-11-18(2,3)12-16)22-19(4,5)13-21-17(20)15-8-6-9-15/h14-16H,6-13H2,1-5H3
InChIKeyQQTAZGWISHYKKA-UHFFFAOYSA-N
MW310.48 g/mol
LogP4.73
Rot. Bonds6

About [2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methylpropyl] cyclobutanecarboxylate

[2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methylpropyl] cyclobutanecarboxylate (PubChem CID 12022014) has the molecular formula C19H34O3 and a molecular weight of 310.48 g/mol. Its IUPAC name is [2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methylpropyl] cyclobutanecarboxylate.

Molecular Properties

Compound Name[2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methylpropyl] cyclobutanecarboxylate
PubChem CID12022014
Molecular FormulaC19H34O3
Molecular Weight310.48 g/mol
Exact Mass310.25
IUPAC Name[2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methylpropyl] cyclobutanecarboxylate
SMILESCC(OC(C)(C)COC(=O)C1CCC1)C1CCCC(C)(C)C1
InChIInChI=1S/C19H34O3/c1-14(16-10-7-11-18(2,3)12-16)22-19(4,5)13-21-17(20)15-8-6-9-15/h14-16H,6-13H2,1-5H3
InChIKeyQQTAZGWISHYKKA-UHFFFAOYSA-N
XLogP4.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.48
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methylpropyl] cyclobutanecarboxylate?
The IUPAC name of [2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methylpropyl] cyclobutanecarboxylate (CID 12022014) is [2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methylpropyl] cyclobutanecarboxylate.
What is the SMILES notation for [2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methylpropyl] cyclobutanecarboxylate?
The canonical SMILES for [2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methylpropyl] cyclobutanecarboxylate is CC(OC(C)(C)COC(=O)C1CCC1)C1CCCC(C)(C)C1.
What is the InChIKey of [2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methylpropyl] cyclobutanecarboxylate?
The InChIKey is QQTAZGWISHYKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O3/c1-14(16-10-7-11-18(2,3)12-16)22-19(4,5)13-21-17(20)15-8-6-9-15/h14-16H,6-13H2,1-5H3.
What are the key properties of [2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methylpropyl] cyclobutanecarboxylate?
[2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methylpropyl] cyclobutanecarboxylate has a molecular weight of 310.48 g/mol, XLogP of 4.73, 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]-2-methylpropyl] cyclobutanecarboxylate is sourced from PubChem (CID 12022014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).