4-ethylidene-3,5,5-trimethylcyclohex-2-en-1-one

C11H16O — CID 72739000

IUPAC4-ethylidene-3,5,5-trimethylcyclohex-2-en-1-one
SMILESCC=C1C(C)=CC(=O)CC1(C)C
InChIInChI=1S/C11H16O/c1-5-10-8(2)6-9(12)7-11(10,3)4/h5-6H,7H2,1-4H3
InChIKeyXFTQAVYYHITIQO-UHFFFAOYSA-N
MW164.25 g/mol
LogP2.88
Rot. Bonds

About 4-ethylidene-3,5,5-trimethylcyclohex-2-en-1-one

4-ethylidene-3,5,5-trimethylcyclohex-2-en-1-one (PubChem CID 72739000) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is 4-ethylidene-3,5,5-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name4-ethylidene-3,5,5-trimethylcyclohex-2-en-1-one
PubChem CID72739000
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Name4-ethylidene-3,5,5-trimethylcyclohex-2-en-1-one
SMILESCC=C1C(C)=CC(=O)CC1(C)C
InChIInChI=1S/C11H16O/c1-5-10-8(2)6-9(12)7-11(10,3)4/h5-6H,7H2,1-4H3
InChIKeyXFTQAVYYHITIQO-UHFFFAOYSA-N
XLogP2.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-ethylidene-3,5,5-trimethylcyclohex-2-en-1-one?
The IUPAC name of 4-ethylidene-3,5,5-trimethylcyclohex-2-en-1-one (CID 72739000) is 4-ethylidene-3,5,5-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for 4-ethylidene-3,5,5-trimethylcyclohex-2-en-1-one?
The canonical SMILES for 4-ethylidene-3,5,5-trimethylcyclohex-2-en-1-one is CC=C1C(C)=CC(=O)CC1(C)C.
What is the InChIKey of 4-ethylidene-3,5,5-trimethylcyclohex-2-en-1-one?
The InChIKey is XFTQAVYYHITIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O/c1-5-10-8(2)6-9(12)7-11(10,3)4/h5-6H,7H2,1-4H3.
What are the key properties of 4-ethylidene-3,5,5-trimethylcyclohex-2-en-1-one?
4-ethylidene-3,5,5-trimethylcyclohex-2-en-1-one has a molecular weight of 164.25 g/mol, XLogP of 2.88, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylidene-3,5,5-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 72739000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).