4-tert-butyl-2-ethoxy-5-methylidenecyclopent-2-en-1-one

C12H18O2 — CID 11458227

IUPAC4-tert-butyl-2-ethoxy-5-methylidenecyclopent-2-en-1-one
SMILESC=C1C(=O)C(OCC)=CC1C(C)(C)C
InChIInChI=1S/C12H18O2/c1-6-14-10-7-9(12(3,4)5)8(2)11(10)13/h7,9H,2,6H2,1,3-5H3
InChIKeyJJKLRADHEPVZLP-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.71
Rot. Bonds2

About 4-tert-butyl-2-ethoxy-5-methylidenecyclopent-2-en-1-one

4-tert-butyl-2-ethoxy-5-methylidenecyclopent-2-en-1-one (PubChem CID 11458227) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 4-tert-butyl-2-ethoxy-5-methylidenecyclopent-2-en-1-one.

Molecular Properties

Compound Name4-tert-butyl-2-ethoxy-5-methylidenecyclopent-2-en-1-one
PubChem CID11458227
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name4-tert-butyl-2-ethoxy-5-methylidenecyclopent-2-en-1-one
SMILESC=C1C(=O)C(OCC)=CC1C(C)(C)C
InChIInChI=1S/C12H18O2/c1-6-14-10-7-9(12(3,4)5)8(2)11(10)13/h7,9H,2,6H2,1,3-5H3
InChIKeyJJKLRADHEPVZLP-UHFFFAOYSA-N
XLogP2.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.71
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 4-tert-butyl-2-ethoxy-5-methylidenecyclopent-2-en-1-one?
The IUPAC name of 4-tert-butyl-2-ethoxy-5-methylidenecyclopent-2-en-1-one (CID 11458227) is 4-tert-butyl-2-ethoxy-5-methylidenecyclopent-2-en-1-one.
What is the SMILES notation for 4-tert-butyl-2-ethoxy-5-methylidenecyclopent-2-en-1-one?
The canonical SMILES for 4-tert-butyl-2-ethoxy-5-methylidenecyclopent-2-en-1-one is C=C1C(=O)C(OCC)=CC1C(C)(C)C.
What is the InChIKey of 4-tert-butyl-2-ethoxy-5-methylidenecyclopent-2-en-1-one?
The InChIKey is JJKLRADHEPVZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-6-14-10-7-9(12(3,4)5)8(2)11(10)13/h7,9H,2,6H2,1,3-5H3.
What are the key properties of 4-tert-butyl-2-ethoxy-5-methylidenecyclopent-2-en-1-one?
4-tert-butyl-2-ethoxy-5-methylidenecyclopent-2-en-1-one has a molecular weight of 194.27 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-ethoxy-5-methylidenecyclopent-2-en-1-one is sourced from PubChem (CID 11458227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).