2-acetyloxyethyl 2-(3,3-dimethylcyclohexyl)propanoate

C15H26O4 — CID 142609746

IUPAC2-acetyloxyethyl 2-(3,3-dimethylcyclohexyl)propanoate
SMILESCC(=O)OCCOC(=O)C(C)C1CCCC(C)(C)C1
InChIInChI=1S/C15H26O4/c1-11(13-6-5-7-15(3,4)10-13)14(17)19-9-8-18-12(2)16/h11,13H,5-10H2,1-4H3
InChIKeyJSFDHWOWIGMNTR-UHFFFAOYSA-N
MW270.37 g/mol
LogP2.95
Rot. Bonds5

About 2-acetyloxyethyl 2-(3,3-dimethylcyclohexyl)propanoate

2-acetyloxyethyl 2-(3,3-dimethylcyclohexyl)propanoate (PubChem CID 142609746) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is 2-acetyloxyethyl 2-(3,3-dimethylcyclohexyl)propanoate.

Molecular Properties

Compound Name2-acetyloxyethyl 2-(3,3-dimethylcyclohexyl)propanoate
PubChem CID142609746
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Name2-acetyloxyethyl 2-(3,3-dimethylcyclohexyl)propanoate
SMILESCC(=O)OCCOC(=O)C(C)C1CCCC(C)(C)C1
InChIInChI=1S/C15H26O4/c1-11(13-6-5-7-15(3,4)10-13)14(17)19-9-8-18-12(2)16/h11,13H,5-10H2,1-4H3
InChIKeyJSFDHWOWIGMNTR-UHFFFAOYSA-N
XLogP2.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-acetyloxyethyl 2-(3,3-dimethylcyclohexyl)propanoate?
The IUPAC name of 2-acetyloxyethyl 2-(3,3-dimethylcyclohexyl)propanoate (CID 142609746) is 2-acetyloxyethyl 2-(3,3-dimethylcyclohexyl)propanoate.
What is the SMILES notation for 2-acetyloxyethyl 2-(3,3-dimethylcyclohexyl)propanoate?
The canonical SMILES for 2-acetyloxyethyl 2-(3,3-dimethylcyclohexyl)propanoate is CC(=O)OCCOC(=O)C(C)C1CCCC(C)(C)C1.
What is the InChIKey of 2-acetyloxyethyl 2-(3,3-dimethylcyclohexyl)propanoate?
The InChIKey is JSFDHWOWIGMNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O4/c1-11(13-6-5-7-15(3,4)10-13)14(17)19-9-8-18-12(2)16/h11,13H,5-10H2,1-4H3.
What are the key properties of 2-acetyloxyethyl 2-(3,3-dimethylcyclohexyl)propanoate?
2-acetyloxyethyl 2-(3,3-dimethylcyclohexyl)propanoate has a molecular weight of 270.37 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxyethyl 2-(3,3-dimethylcyclohexyl)propanoate is sourced from PubChem (CID 142609746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).