tert-butyl 2-[2-methylidene-3-(2-oxoethyl)cyclohexyl]acetate

C15H24O3 — CID 122443614

IUPACtert-butyl 2-[2-methylidene-3-(2-oxoethyl)cyclohexyl]acetate
SMILESC=C1C(CC=O)CCCC1CC(=O)OC(C)(C)C
InChIInChI=1S/C15H24O3/c1-11-12(8-9-16)6-5-7-13(11)10-14(17)18-15(2,3)4/h9,12-13H,1,5-8,10H2,2-4H3
InChIKeyJDVINNZURDNSBH-UHFFFAOYSA-N
MW252.35 g/mol
LogP3.28
Rot. Bonds4

About tert-butyl 2-[2-methylidene-3-(2-oxoethyl)cyclohexyl]acetate

tert-butyl 2-[2-methylidene-3-(2-oxoethyl)cyclohexyl]acetate (PubChem CID 122443614) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is tert-butyl 2-[2-methylidene-3-(2-oxoethyl)cyclohexyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-methylidene-3-(2-oxoethyl)cyclohexyl]acetate
PubChem CID122443614
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Nametert-butyl 2-[2-methylidene-3-(2-oxoethyl)cyclohexyl]acetate
SMILESC=C1C(CC=O)CCCC1CC(=O)OC(C)(C)C
InChIInChI=1S/C15H24O3/c1-11-12(8-9-16)6-5-7-13(11)10-14(17)18-15(2,3)4/h9,12-13H,1,5-8,10H2,2-4H3
InChIKeyJDVINNZURDNSBH-UHFFFAOYSA-N
XLogP3.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-methylidene-3-(2-oxoethyl)cyclohexyl]acetate?
The IUPAC name of tert-butyl 2-[2-methylidene-3-(2-oxoethyl)cyclohexyl]acetate (CID 122443614) is tert-butyl 2-[2-methylidene-3-(2-oxoethyl)cyclohexyl]acetate.
What is the SMILES notation for tert-butyl 2-[2-methylidene-3-(2-oxoethyl)cyclohexyl]acetate?
The canonical SMILES for tert-butyl 2-[2-methylidene-3-(2-oxoethyl)cyclohexyl]acetate is C=C1C(CC=O)CCCC1CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[2-methylidene-3-(2-oxoethyl)cyclohexyl]acetate?
The InChIKey is JDVINNZURDNSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3/c1-11-12(8-9-16)6-5-7-13(11)10-14(17)18-15(2,3)4/h9,12-13H,1,5-8,10H2,2-4H3.
What are the key properties of tert-butyl 2-[2-methylidene-3-(2-oxoethyl)cyclohexyl]acetate?
tert-butyl 2-[2-methylidene-3-(2-oxoethyl)cyclohexyl]acetate has a molecular weight of 252.35 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-methylidene-3-(2-oxoethyl)cyclohexyl]acetate is sourced from PubChem (CID 122443614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).