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

C15H28O3 — CID 155227675

IUPAC2-[1-(3,3-dimethylcyclohexyl)ethoxy]ethyl propanoate
SMILESCCC(=O)OCCOC(C)C1CCCC(C)(C)C1
InChIInChI=1S/C15H28O3/c1-5-14(16)18-10-9-17-12(2)13-7-6-8-15(3,4)11-13/h12-13H,5-11H2,1-4H3
InChIKeyLLVOSLNCRLDHSO-UHFFFAOYSA-N
MW256.39 g/mol
LogP3.56
Rot. Bonds6

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

2-[1-(3,3-dimethylcyclohexyl)ethoxy]ethyl propanoate (PubChem CID 155227675) has the molecular formula C15H28O3 and a molecular weight of 256.39 g/mol. Its IUPAC name is 2-[1-(3,3-dimethylcyclohexyl)ethoxy]ethyl propanoate.

Molecular Properties

Compound Name2-[1-(3,3-dimethylcyclohexyl)ethoxy]ethyl propanoate
PubChem CID155227675
Molecular FormulaC15H28O3
Molecular Weight256.39 g/mol
Exact Mass256.20
IUPAC Name2-[1-(3,3-dimethylcyclohexyl)ethoxy]ethyl propanoate
SMILESCCC(=O)OCCOC(C)C1CCCC(C)(C)C1
InChIInChI=1S/C15H28O3/c1-5-14(16)18-10-9-17-12(2)13-7-6-8-15(3,4)11-13/h12-13H,5-11H2,1-4H3
InChIKeyLLVOSLNCRLDHSO-UHFFFAOYSA-N
XLogP3.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
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 propanoate?
The IUPAC name of 2-[1-(3,3-dimethylcyclohexyl)ethoxy]ethyl propanoate (CID 155227675) is 2-[1-(3,3-dimethylcyclohexyl)ethoxy]ethyl propanoate.
What is the SMILES notation for 2-[1-(3,3-dimethylcyclohexyl)ethoxy]ethyl propanoate?
The canonical SMILES for 2-[1-(3,3-dimethylcyclohexyl)ethoxy]ethyl propanoate is CCC(=O)OCCOC(C)C1CCCC(C)(C)C1.
What is the InChIKey of 2-[1-(3,3-dimethylcyclohexyl)ethoxy]ethyl propanoate?
The InChIKey is LLVOSLNCRLDHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O3/c1-5-14(16)18-10-9-17-12(2)13-7-6-8-15(3,4)11-13/h12-13H,5-11H2,1-4H3.
What are the key properties of 2-[1-(3,3-dimethylcyclohexyl)ethoxy]ethyl propanoate?
2-[1-(3,3-dimethylcyclohexyl)ethoxy]ethyl propanoate has a molecular weight of 256.39 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 propanoate is sourced from PubChem (CID 155227675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).