tert-butyl 2-cyclohexylideneacetate

C12H20O2 — CID 13459122

IUPACtert-butyl 2-cyclohexylideneacetate
SMILESCC(C)(C)OC(=O)C=C1CCCCC1
InChIInChI=1S/C12H20O2/c1-12(2,3)14-11(13)9-10-7-5-4-6-8-10/h9H,4-8H2,1-3H3
InChIKeyUKAWTMNPWPAJIT-UHFFFAOYSA-N
MW196.29 g/mol
LogP3.22
Rot. Bonds1

About tert-butyl 2-cyclohexylideneacetate

tert-butyl 2-cyclohexylideneacetate (PubChem CID 13459122) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is tert-butyl 2-cyclohexylideneacetate.

Molecular Properties

Compound Nametert-butyl 2-cyclohexylideneacetate
PubChem CID13459122
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Nametert-butyl 2-cyclohexylideneacetate
SMILESCC(C)(C)OC(=O)C=C1CCCCC1
InChIInChI=1S/C12H20O2/c1-12(2,3)14-11(13)9-10-7-5-4-6-8-10/h9H,4-8H2,1-3H3
InChIKeyUKAWTMNPWPAJIT-UHFFFAOYSA-N
XLogP3.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-cyclohexylideneacetate?
The IUPAC name of tert-butyl 2-cyclohexylideneacetate (CID 13459122) is tert-butyl 2-cyclohexylideneacetate.
What is the SMILES notation for tert-butyl 2-cyclohexylideneacetate?
The canonical SMILES for tert-butyl 2-cyclohexylideneacetate is CC(C)(C)OC(=O)C=C1CCCCC1.
What is the InChIKey of tert-butyl 2-cyclohexylideneacetate?
The InChIKey is UKAWTMNPWPAJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-12(2,3)14-11(13)9-10-7-5-4-6-8-10/h9H,4-8H2,1-3H3.
What are the key properties of tert-butyl 2-cyclohexylideneacetate?
tert-butyl 2-cyclohexylideneacetate has a molecular weight of 196.29 g/mol, XLogP of 3.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-cyclohexylideneacetate is sourced from PubChem (CID 13459122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).