4-tert-butyl-3-ethylcyclohex-2-en-1-one

C12H20O — CID 69153854

IUPAC4-tert-butyl-3-ethylcyclohex-2-en-1-one
SMILESCCC1=CC(=O)CCC1C(C)(C)C
InChIInChI=1S/C12H20O/c1-5-9-8-10(13)6-7-11(9)12(2,3)4/h8,11H,5-7H2,1-4H3
InChIKeyJYRMPEKEQLTSLM-UHFFFAOYSA-N
MW180.29 g/mol
LogP3.35
Rot. Bonds1

About 4-tert-butyl-3-ethylcyclohex-2-en-1-one

4-tert-butyl-3-ethylcyclohex-2-en-1-one (PubChem CID 69153854) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is 4-tert-butyl-3-ethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name4-tert-butyl-3-ethylcyclohex-2-en-1-one
PubChem CID69153854
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name4-tert-butyl-3-ethylcyclohex-2-en-1-one
SMILESCCC1=CC(=O)CCC1C(C)(C)C
InChIInChI=1S/C12H20O/c1-5-9-8-10(13)6-7-11(9)12(2,3)4/h8,11H,5-7H2,1-4H3
InChIKeyJYRMPEKEQLTSLM-UHFFFAOYSA-N
XLogP3.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-ethylcyclohex-2-en-1-one?
The IUPAC name of 4-tert-butyl-3-ethylcyclohex-2-en-1-one (CID 69153854) is 4-tert-butyl-3-ethylcyclohex-2-en-1-one.
What is the SMILES notation for 4-tert-butyl-3-ethylcyclohex-2-en-1-one?
The canonical SMILES for 4-tert-butyl-3-ethylcyclohex-2-en-1-one is CCC1=CC(=O)CCC1C(C)(C)C.
What is the InChIKey of 4-tert-butyl-3-ethylcyclohex-2-en-1-one?
The InChIKey is JYRMPEKEQLTSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O/c1-5-9-8-10(13)6-7-11(9)12(2,3)4/h8,11H,5-7H2,1-4H3.
What are the key properties of 4-tert-butyl-3-ethylcyclohex-2-en-1-one?
4-tert-butyl-3-ethylcyclohex-2-en-1-one has a molecular weight of 180.29 g/mol, XLogP of 3.35, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-ethylcyclohex-2-en-1-one is sourced from PubChem (CID 69153854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).