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

C16H28O3 — CID 142609756

IUPAC2-[1-(3,3-dimethylcyclohexyl)ethoxy]ethyl cyclopropanecarboxylate
SMILESCC(OCCOC(=O)C1CC1)C1CCCC(C)(C)C1
InChIInChI=1S/C16H28O3/c1-12(14-5-4-8-16(2,3)11-14)18-9-10-19-15(17)13-6-7-13/h12-14H,4-11H2,1-3H3
InChIKeyLBLGKXDFGFXCHB-UHFFFAOYSA-N
MW268.40 g/mol
LogP3.56
Rot. Bonds6

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

2-[1-(3,3-dimethylcyclohexyl)ethoxy]ethyl cyclopropanecarboxylate (PubChem CID 142609756) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is 2-[1-(3,3-dimethylcyclohexyl)ethoxy]ethyl cyclopropanecarboxylate.

Molecular Properties

Compound Name2-[1-(3,3-dimethylcyclohexyl)ethoxy]ethyl cyclopropanecarboxylate
PubChem CID142609756
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name2-[1-(3,3-dimethylcyclohexyl)ethoxy]ethyl cyclopropanecarboxylate
SMILESCC(OCCOC(=O)C1CC1)C1CCCC(C)(C)C1
InChIInChI=1S/C16H28O3/c1-12(14-5-4-8-16(2,3)11-14)18-9-10-19-15(17)13-6-7-13/h12-14H,4-11H2,1-3H3
InChIKeyLBLGKXDFGFXCHB-UHFFFAOYSA-N
XLogP3.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.56
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 cyclopropanecarboxylate?
The IUPAC name of 2-[1-(3,3-dimethylcyclohexyl)ethoxy]ethyl cyclopropanecarboxylate (CID 142609756) is 2-[1-(3,3-dimethylcyclohexyl)ethoxy]ethyl cyclopropanecarboxylate.
What is the SMILES notation for 2-[1-(3,3-dimethylcyclohexyl)ethoxy]ethyl cyclopropanecarboxylate?
The canonical SMILES for 2-[1-(3,3-dimethylcyclohexyl)ethoxy]ethyl cyclopropanecarboxylate is CC(OCCOC(=O)C1CC1)C1CCCC(C)(C)C1.
What is the InChIKey of 2-[1-(3,3-dimethylcyclohexyl)ethoxy]ethyl cyclopropanecarboxylate?
The InChIKey is LBLGKXDFGFXCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O3/c1-12(14-5-4-8-16(2,3)11-14)18-9-10-19-15(17)13-6-7-13/h12-14H,4-11H2,1-3H3.
What are the key properties of 2-[1-(3,3-dimethylcyclohexyl)ethoxy]ethyl cyclopropanecarboxylate?
2-[1-(3,3-dimethylcyclohexyl)ethoxy]ethyl cyclopropanecarboxylate has a molecular weight of 268.40 g/mol, XLogP of 3.56, 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 cyclopropanecarboxylate is sourced from PubChem (CID 142609756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).