1-(4-tert-butylcyclohexen-1-yl)ethyl acetate

C14H24O2 — CID 100962206

IUPAC1-(4-tert-butylcyclohexen-1-yl)ethyl acetate
SMILESCC(=O)OC(C)C1=CCC(C(C)(C)C)CC1
InChIInChI=1S/C14H24O2/c1-10(16-11(2)15)12-6-8-13(9-7-12)14(3,4)5/h6,10,13H,7-9H2,1-5H3
InChIKeyHLSMOEMPRVYXEX-UHFFFAOYSA-N
MW224.34 g/mol
LogP3.71
Rot. Bonds2

About 1-(4-tert-butylcyclohexen-1-yl)ethyl acetate

1-(4-tert-butylcyclohexen-1-yl)ethyl acetate (PubChem CID 100962206) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is 1-(4-tert-butylcyclohexen-1-yl)ethyl acetate.

Molecular Properties

Compound Name1-(4-tert-butylcyclohexen-1-yl)ethyl acetate
PubChem CID100962206
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name1-(4-tert-butylcyclohexen-1-yl)ethyl acetate
SMILESCC(=O)OC(C)C1=CCC(C(C)(C)C)CC1
InChIInChI=1S/C14H24O2/c1-10(16-11(2)15)12-6-8-13(9-7-12)14(3,4)5/h6,10,13H,7-9H2,1-5H3
InChIKeyHLSMOEMPRVYXEX-UHFFFAOYSA-N
XLogP3.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylcyclohexen-1-yl)ethyl acetate?
The IUPAC name of 1-(4-tert-butylcyclohexen-1-yl)ethyl acetate (CID 100962206) is 1-(4-tert-butylcyclohexen-1-yl)ethyl acetate.
What is the SMILES notation for 1-(4-tert-butylcyclohexen-1-yl)ethyl acetate?
The canonical SMILES for 1-(4-tert-butylcyclohexen-1-yl)ethyl acetate is CC(=O)OC(C)C1=CCC(C(C)(C)C)CC1.
What is the InChIKey of 1-(4-tert-butylcyclohexen-1-yl)ethyl acetate?
The InChIKey is HLSMOEMPRVYXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2/c1-10(16-11(2)15)12-6-8-13(9-7-12)14(3,4)5/h6,10,13H,7-9H2,1-5H3.
What are the key properties of 1-(4-tert-butylcyclohexen-1-yl)ethyl acetate?
1-(4-tert-butylcyclohexen-1-yl)ethyl acetate has a molecular weight of 224.34 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylcyclohexen-1-yl)ethyl acetate is sourced from PubChem (CID 100962206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).