(4-tert-butyl-1-ethenylcyclohexyl) acetate

C14H24O2 — CID 13095675

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

About (4-tert-butyl-1-ethenylcyclohexyl) acetate

(4-tert-butyl-1-ethenylcyclohexyl) acetate (PubChem CID 13095675) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is (4-tert-butyl-1-ethenylcyclohexyl) acetate.

Molecular Properties

Compound Name(4-tert-butyl-1-ethenylcyclohexyl) acetate
PubChem CID13095675
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name(4-tert-butyl-1-ethenylcyclohexyl) acetate
SMILESC=CC1(OC(C)=O)CCC(C(C)(C)C)CC1
InChIInChI=1S/C14H24O2/c1-6-14(16-11(2)15)9-7-12(8-10-14)13(3,4)5/h6,12H,1,7-10H2,2-5H3
InChIKeyRBBDGKWNFKTMNM-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 (4-tert-butyl-1-ethenylcyclohexyl) acetate?
The IUPAC name of (4-tert-butyl-1-ethenylcyclohexyl) acetate (CID 13095675) is (4-tert-butyl-1-ethenylcyclohexyl) acetate.
What is the SMILES notation for (4-tert-butyl-1-ethenylcyclohexyl) acetate?
The canonical SMILES for (4-tert-butyl-1-ethenylcyclohexyl) acetate is C=CC1(OC(C)=O)CCC(C(C)(C)C)CC1.
What is the InChIKey of (4-tert-butyl-1-ethenylcyclohexyl) acetate?
The InChIKey is RBBDGKWNFKTMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2/c1-6-14(16-11(2)15)9-7-12(8-10-14)13(3,4)5/h6,12H,1,7-10H2,2-5H3.
What are the key properties of (4-tert-butyl-1-ethenylcyclohexyl) acetate?
(4-tert-butyl-1-ethenylcyclohexyl) 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 (4-tert-butyl-1-ethenylcyclohexyl) acetate is sourced from PubChem (CID 13095675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).