2-ethenoxy-1-(2,6,6-trimethylcyclohexen-1-yl)ethanone

C13H20O2 — CID 14874670

IUPAC2-ethenoxy-1-(2,6,6-trimethylcyclohexen-1-yl)ethanone
SMILESC=COCC(=O)C1=C(C)CCCC1(C)C
InChIInChI=1S/C13H20O2/c1-5-15-9-11(14)12-10(2)7-6-8-13(12,3)4/h5H,1,6-9H2,2-4H3
InChIKeyBMJKZPMBBWEGES-UHFFFAOYSA-N
MW208.30 g/mol
LogP3.24
Rot. Bonds4

About 2-ethenoxy-1-(2,6,6-trimethylcyclohexen-1-yl)ethanone

2-ethenoxy-1-(2,6,6-trimethylcyclohexen-1-yl)ethanone (PubChem CID 14874670) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 2-ethenoxy-1-(2,6,6-trimethylcyclohexen-1-yl)ethanone.

Molecular Properties

Compound Name2-ethenoxy-1-(2,6,6-trimethylcyclohexen-1-yl)ethanone
PubChem CID14874670
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name2-ethenoxy-1-(2,6,6-trimethylcyclohexen-1-yl)ethanone
SMILESC=COCC(=O)C1=C(C)CCCC1(C)C
InChIInChI=1S/C13H20O2/c1-5-15-9-11(14)12-10(2)7-6-8-13(12,3)4/h5H,1,6-9H2,2-4H3
InChIKeyBMJKZPMBBWEGES-UHFFFAOYSA-N
XLogP3.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

5-Ethenyl-5,6,7,8-tetrahydro-2,3-dimethoxy-5-methyl-8-(1-methylethenyl)-1,4-naphthalenedione
CID 135906
2-(9,9-Dimethyldecyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 71583322
(3R,4R,4aR)-3-methoxy-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one
CID 10060589
(5R,8R)-8-ethenyl-2,3-dimethoxy-8-methyl-5-prop-1-en-2-yl-6,7-dihydro-5H-naphthalene-1,4-dione
CID 163052493
2-Methoxy-3,5,5-trimethyl-2-cyclohexenone
CID 11768958
5-Methoxy-2-methyl-3-(9,11,13,15-tetramethylheptadecyl)cyclohexa-2,5-diene-1,4-dione
CID 71434663
(6S)-6-tert-butyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
CID 11788795
Ethyl (4-ethoxalyl-4-vinyl-1-cyclohexenyl)oxo-acetate
CID 12129274
Methyl (4-vinyl-4-ethoxalyl-1-cyclohexenyl)oxo-acetate
CID 129739907
beta-Damascone acetate
CID 129853518
5-(2,6,6-Trimethylcyclohexenyl)-pentene-4-one-3-al diethylacetal
CID 129878256
2-Ethoxy-1-(2-methylcyclohexen-1-yl)prop-2-en-1-one
CID 134895281

Frequently Asked Questions

What is the IUPAC name of 2-ethenoxy-1-(2,6,6-trimethylcyclohexen-1-yl)ethanone?
The IUPAC name of 2-ethenoxy-1-(2,6,6-trimethylcyclohexen-1-yl)ethanone (CID 14874670) is 2-ethenoxy-1-(2,6,6-trimethylcyclohexen-1-yl)ethanone.
What is the SMILES notation for 2-ethenoxy-1-(2,6,6-trimethylcyclohexen-1-yl)ethanone?
The canonical SMILES for 2-ethenoxy-1-(2,6,6-trimethylcyclohexen-1-yl)ethanone is C=COCC(=O)C1=C(C)CCCC1(C)C.
What is the InChIKey of 2-ethenoxy-1-(2,6,6-trimethylcyclohexen-1-yl)ethanone?
The InChIKey is BMJKZPMBBWEGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-5-15-9-11(14)12-10(2)7-6-8-13(12,3)4/h5H,1,6-9H2,2-4H3.
What are the key properties of 2-ethenoxy-1-(2,6,6-trimethylcyclohexen-1-yl)ethanone?
2-ethenoxy-1-(2,6,6-trimethylcyclohexen-1-yl)ethanone has a molecular weight of 208.30 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenoxy-1-(2,6,6-trimethylcyclohexen-1-yl)ethanone is sourced from PubChem (CID 14874670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).