3-ethoxy-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-1-one

C15H24O2 — CID 71374887

IUPAC3-ethoxy-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-1-one
SMILESCCOC(C)CC(=O)C1=C(C)C=CCC1(C)C
InChIInChI=1S/C15H24O2/c1-6-17-12(3)10-13(16)14-11(2)8-7-9-15(14,4)5/h7-8,12H,6,9-10H2,1-5H3
InChIKeyMZSNROHFKCASEP-UHFFFAOYSA-N
MW236.35 g/mol
LogP3.67
Rot. Bonds5

About 3-ethoxy-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-1-one

3-ethoxy-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-1-one (PubChem CID 71374887) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is 3-ethoxy-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-1-one.

Molecular Properties

Compound Name3-ethoxy-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-1-one
PubChem CID71374887
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name3-ethoxy-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-1-one
SMILESCCOC(C)CC(=O)C1=C(C)C=CCC1(C)C
InChIInChI=1S/C15H24O2/c1-6-17-12(3)10-13(16)14-11(2)8-7-9-15(14,4)5/h7-8,12H,6,9-10H2,1-5H3
InChIKeyMZSNROHFKCASEP-UHFFFAOYSA-N
XLogP3.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-Ethoxy-3-(2-methoxyethyl)-6,6-dimethylcyclohex-2-enone
CID 21580152
3-Hydroxy-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-1-one
CID 15624546
3-Hydroxy-1-(7-methylspiro[4.5]deca-6,8-dien-6-yl)butan-1-one
CID 68724806
1-[1-(Methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]hexan-1-one
CID 67369075
1-[1-(Methoxymethyl)-2,5-dimethylcyclopenta-2,4-dien-1-yl]pentan-1-one
CID 67369845
1-[1-(Methoxymethyl)-2,6-dimethylcyclohexa-2,5-dien-1-yl]pentan-1-one
CID 67370388
1-[1-(Methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]pentan-1-one
CID 67370575
1-[1-(Methoxymethyl)-2-methylcyclopenta-2,4-dien-1-yl]pentan-1-one
CID 67371004
1-[1-(Methoxymethyl)-2-methylcyclopenta-2,4-dien-1-yl]hexan-1-one
CID 67371658
1-[1-(Methoxymethyl)-2-methylcyclopenta-2,4-dien-1-yl]heptan-1-one
CID 67371963
1-[1-(Methoxymethyl)-2-methylcyclohexa-2,5-dien-1-yl]-4-methylpentan-1-one
CID 67498249
1-[1-(Methoxymethyl)-2-methylcyclopenta-2,4-dien-1-yl]-4-methylpentan-1-one
CID 67498361

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-1-one?
The IUPAC name of 3-ethoxy-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-1-one (CID 71374887) is 3-ethoxy-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-1-one.
What is the SMILES notation for 3-ethoxy-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-1-one?
The canonical SMILES for 3-ethoxy-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-1-one is CCOC(C)CC(=O)C1=C(C)C=CCC1(C)C.
What is the InChIKey of 3-ethoxy-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-1-one?
The InChIKey is MZSNROHFKCASEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2/c1-6-17-12(3)10-13(16)14-11(2)8-7-9-15(14,4)5/h7-8,12H,6,9-10H2,1-5H3.
What are the key properties of 3-ethoxy-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-1-one?
3-ethoxy-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-1-one has a molecular weight of 236.35 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)butan-1-one is sourced from PubChem (CID 71374887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).