2-(2-ethoxyethyl)-3,5,5-trimethylcyclohex-2-en-1-one

C13H22O2 — CID 5324059

IUPAC2-(2-ethoxyethyl)-3,5,5-trimethylcyclohex-2-en-1-one
SMILESCCOCCC1=C(C)CC(C)(C)CC1=O
InChIInChI=1S/C13H22O2/c1-5-15-7-6-11-10(2)8-13(3,4)9-12(11)14/h5-9H2,1-4H3
InChIKeyWKNPGFOIGVLIHY-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.12
Rot. Bonds4

About 2-(2-ethoxyethyl)-3,5,5-trimethylcyclohex-2-en-1-one

2-(2-ethoxyethyl)-3,5,5-trimethylcyclohex-2-en-1-one (PubChem CID 5324059) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 2-(2-ethoxyethyl)-3,5,5-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(2-ethoxyethyl)-3,5,5-trimethylcyclohex-2-en-1-one
PubChem CID5324059
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name2-(2-ethoxyethyl)-3,5,5-trimethylcyclohex-2-en-1-one
SMILESCCOCCC1=C(C)CC(C)(C)CC1=O
InChIInChI=1S/C13H22O2/c1-5-15-7-6-11-10(2)8-13(3,4)9-12(11)14/h5-9H2,1-4H3
InChIKeyWKNPGFOIGVLIHY-UHFFFAOYSA-N
XLogP3.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Cyclohexen-1-one, 2,6,6-trimethyl-3-(2-methylpropoxy)-
CID 10921765
2-Acetyl-5,5-dimethyl-3-methoxy-2-cyclohexene-1-one
CID 12768999
1-(5-Hydroxy-2,6,6-trimethyl-1-cyclohexen-1-yl)-1-butanone
CID 21538355
2,4,4-Trimethyl-3-acetoxymethylcyclohex-2-en-1-one
CID 14286544
2,3,3-Trimethyl-2,5,6,7-tetrahydro-1-benzofuran-4-one
CID 15618513
4-(2,6,6-Trimethyl-3-oxocyclohexen-1-yl)butan-2-yl acetate
CID 22161043
2-(2,6,6-Trimethyl-5-oxocyclohexen-1-yl)ethyl acetate
CID 10911196
3-Ethyl-6,6-dimethyl-3,5,6,7-tetrahydro-1-benzofuran-4(2h)-one
CID 14509549
6,6-Dimethyl-2,3,6,7-tetrahydrobenzofuran-4(5h)-one
CID 15618901
3,6,6-Trimethyl-3,5,6,7-tetrahydro-1-benzo-furan-4(2h)-one
CID 15618904
2-(2-Ethoxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)-acetaldehyde
CID 129757491
Di(hydroxyethyl) isophorone
CID 129824345

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxyethyl)-3,5,5-trimethylcyclohex-2-en-1-one?
The IUPAC name of 2-(2-ethoxyethyl)-3,5,5-trimethylcyclohex-2-en-1-one (CID 5324059) is 2-(2-ethoxyethyl)-3,5,5-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-(2-ethoxyethyl)-3,5,5-trimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-(2-ethoxyethyl)-3,5,5-trimethylcyclohex-2-en-1-one is CCOCCC1=C(C)CC(C)(C)CC1=O.
What is the InChIKey of 2-(2-ethoxyethyl)-3,5,5-trimethylcyclohex-2-en-1-one?
The InChIKey is WKNPGFOIGVLIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-5-15-7-6-11-10(2)8-13(3,4)9-12(11)14/h5-9H2,1-4H3.
What are the key properties of 2-(2-ethoxyethyl)-3,5,5-trimethylcyclohex-2-en-1-one?
2-(2-ethoxyethyl)-3,5,5-trimethylcyclohex-2-en-1-one has a molecular weight of 210.32 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxyethyl)-3,5,5-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 5324059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).