2-[2-(3,3-dimethylcyclohexyl)propoxy]ethyl cyclopropanecarboxylate

C17H30O3 — CID 142609751

IUPAC2-[2-(3,3-dimethylcyclohexyl)propoxy]ethyl cyclopropanecarboxylate
SMILESCC(COCCOC(=O)C1CC1)C1CCCC(C)(C)C1
InChIInChI=1S/C17H30O3/c1-13(15-5-4-8-17(2,3)11-15)12-19-9-10-20-16(18)14-6-7-14/h13-15H,4-12H2,1-3H3
InChIKeyCRXKDOQFWDOERZ-UHFFFAOYSA-N
MW282.42 g/mol
LogP3.81
Rot. Bonds7

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

2-[2-(3,3-dimethylcyclohexyl)propoxy]ethyl cyclopropanecarboxylate (PubChem CID 142609751) has the molecular formula C17H30O3 and a molecular weight of 282.42 g/mol. Its IUPAC name is 2-[2-(3,3-dimethylcyclohexyl)propoxy]ethyl cyclopropanecarboxylate.

Molecular Properties

Compound Name2-[2-(3,3-dimethylcyclohexyl)propoxy]ethyl cyclopropanecarboxylate
PubChem CID142609751
Molecular FormulaC17H30O3
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Name2-[2-(3,3-dimethylcyclohexyl)propoxy]ethyl cyclopropanecarboxylate
SMILESCC(COCCOC(=O)C1CC1)C1CCCC(C)(C)C1
InChIInChI=1S/C17H30O3/c1-13(15-5-4-8-17(2,3)11-15)12-19-9-10-20-16(18)14-6-7-14/h13-15H,4-12H2,1-3H3
InChIKeyCRXKDOQFWDOERZ-UHFFFAOYSA-N
XLogP3.81
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
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-[2-(3,3-dimethylcyclohexyl)propoxy]ethyl cyclopropanecarboxylate?
The IUPAC name of 2-[2-(3,3-dimethylcyclohexyl)propoxy]ethyl cyclopropanecarboxylate (CID 142609751) is 2-[2-(3,3-dimethylcyclohexyl)propoxy]ethyl cyclopropanecarboxylate.
What is the SMILES notation for 2-[2-(3,3-dimethylcyclohexyl)propoxy]ethyl cyclopropanecarboxylate?
The canonical SMILES for 2-[2-(3,3-dimethylcyclohexyl)propoxy]ethyl cyclopropanecarboxylate is CC(COCCOC(=O)C1CC1)C1CCCC(C)(C)C1.
What is the InChIKey of 2-[2-(3,3-dimethylcyclohexyl)propoxy]ethyl cyclopropanecarboxylate?
The InChIKey is CRXKDOQFWDOERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O3/c1-13(15-5-4-8-17(2,3)11-15)12-19-9-10-20-16(18)14-6-7-14/h13-15H,4-12H2,1-3H3.
What are the key properties of 2-[2-(3,3-dimethylcyclohexyl)propoxy]ethyl cyclopropanecarboxylate?
2-[2-(3,3-dimethylcyclohexyl)propoxy]ethyl cyclopropanecarboxylate has a molecular weight of 282.42 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,3-dimethylcyclohexyl)propoxy]ethyl cyclopropanecarboxylate is sourced from PubChem (CID 142609751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).