[2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-oxoethyl] cyclopropanecarboxylate

C16H26O4 — CID 12022019

IUPAC[2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-oxoethyl] cyclopropanecarboxylate
SMILESCC(OC(=O)COC(=O)C1CC1)C1CCCC(C)(C)C1
InChIInChI=1S/C16H26O4/c1-11(13-5-4-8-16(2,3)9-13)20-14(17)10-19-15(18)12-6-7-12/h11-13H,4-10H2,1-3H3
InChIKeyXGOFVAPOTVSKNM-UHFFFAOYSA-N
MW282.38 g/mol
LogP3.09
Rot. Bonds5

About [2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-oxoethyl] cyclopropanecarboxylate

[2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-oxoethyl] cyclopropanecarboxylate (PubChem CID 12022019) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is [2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-oxoethyl] cyclopropanecarboxylate.

Molecular Properties

Compound Name[2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-oxoethyl] cyclopropanecarboxylate
PubChem CID12022019
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name[2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-oxoethyl] cyclopropanecarboxylate
SMILESCC(OC(=O)COC(=O)C1CC1)C1CCCC(C)(C)C1
InChIInChI=1S/C16H26O4/c1-11(13-5-4-8-16(2,3)9-13)20-14(17)10-19-15(18)12-6-7-12/h11-13H,4-10H2,1-3H3
InChIKeyXGOFVAPOTVSKNM-UHFFFAOYSA-N
XLogP3.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-oxoethyl] cyclopropanecarboxylate?
The IUPAC name of [2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-oxoethyl] cyclopropanecarboxylate (CID 12022019) is [2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-oxoethyl] cyclopropanecarboxylate.
What is the SMILES notation for [2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-oxoethyl] cyclopropanecarboxylate?
The canonical SMILES for [2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-oxoethyl] cyclopropanecarboxylate is CC(OC(=O)COC(=O)C1CC1)C1CCCC(C)(C)C1.
What is the InChIKey of [2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-oxoethyl] cyclopropanecarboxylate?
The InChIKey is XGOFVAPOTVSKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4/c1-11(13-5-4-8-16(2,3)9-13)20-14(17)10-19-15(18)12-6-7-12/h11-13H,4-10H2,1-3H3.
What are the key properties of [2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-oxoethyl] cyclopropanecarboxylate?
[2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-oxoethyl] cyclopropanecarboxylate has a molecular weight of 282.38 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-oxoethyl] cyclopropanecarboxylate is sourced from PubChem (CID 12022019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).