3-[1-(3,3-dimethylcyclohexyl)ethoxy]propyl acetate

C15H28O3 — CID 155227677

IUPAC3-[1-(3,3-dimethylcyclohexyl)ethoxy]propyl acetate
SMILESCC(=O)OCCCOC(C)C1CCCC(C)(C)C1
InChIInChI=1S/C15H28O3/c1-12(17-9-6-10-18-13(2)16)14-7-5-8-15(3,4)11-14/h12,14H,5-11H2,1-4H3
InChIKeyFFDVZZVQJPGBKL-UHFFFAOYSA-N
MW256.39 g/mol
LogP3.56
Rot. Bonds6

About 3-[1-(3,3-dimethylcyclohexyl)ethoxy]propyl acetate

3-[1-(3,3-dimethylcyclohexyl)ethoxy]propyl acetate (PubChem CID 155227677) has the molecular formula C15H28O3 and a molecular weight of 256.39 g/mol. Its IUPAC name is 3-[1-(3,3-dimethylcyclohexyl)ethoxy]propyl acetate.

Molecular Properties

Compound Name3-[1-(3,3-dimethylcyclohexyl)ethoxy]propyl acetate
PubChem CID155227677
Molecular FormulaC15H28O3
Molecular Weight256.39 g/mol
Exact Mass256.20
IUPAC Name3-[1-(3,3-dimethylcyclohexyl)ethoxy]propyl acetate
SMILESCC(=O)OCCCOC(C)C1CCCC(C)(C)C1
InChIInChI=1S/C15H28O3/c1-12(17-9-6-10-18-13(2)16)14-7-5-8-15(3,4)11-14/h12,14H,5-11H2,1-4H3
InChIKeyFFDVZZVQJPGBKL-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 3-[1-(3,3-dimethylcyclohexyl)ethoxy]propyl acetate?
The IUPAC name of 3-[1-(3,3-dimethylcyclohexyl)ethoxy]propyl acetate (CID 155227677) is 3-[1-(3,3-dimethylcyclohexyl)ethoxy]propyl acetate.
What is the SMILES notation for 3-[1-(3,3-dimethylcyclohexyl)ethoxy]propyl acetate?
The canonical SMILES for 3-[1-(3,3-dimethylcyclohexyl)ethoxy]propyl acetate is CC(=O)OCCCOC(C)C1CCCC(C)(C)C1.
What is the InChIKey of 3-[1-(3,3-dimethylcyclohexyl)ethoxy]propyl acetate?
The InChIKey is FFDVZZVQJPGBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O3/c1-12(17-9-6-10-18-13(2)16)14-7-5-8-15(3,4)11-14/h12,14H,5-11H2,1-4H3.
What are the key properties of 3-[1-(3,3-dimethylcyclohexyl)ethoxy]propyl acetate?
3-[1-(3,3-dimethylcyclohexyl)ethoxy]propyl acetate 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 3-[1-(3,3-dimethylcyclohexyl)ethoxy]propyl acetate is sourced from PubChem (CID 155227677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).