1-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)propan-1-one

C13H20O2 — CID 174733671

IUPAC1-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)propan-1-one
SMILESCCC(=O)C1(OC)C(C)=CCC(C)=C1C
InChIInChI=1S/C13H20O2/c1-6-12(14)13(15-5)10(3)8-7-9(2)11(13)4/h8H,6-7H2,1-5H3
InChIKeyDHYJHXZDGWLPNA-UHFFFAOYSA-N
MW208.30 g/mol
LogP3.04
Rot. Bonds3

About 1-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)propan-1-one

1-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)propan-1-one (PubChem CID 174733671) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 1-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)propan-1-one
PubChem CID174733671
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name1-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)propan-1-one
SMILESCCC(=O)C1(OC)C(C)=CCC(C)=C1C
InChIInChI=1S/C13H20O2/c1-6-12(14)13(15-5)10(3)8-7-9(2)11(13)4/h8H,6-7H2,1-5H3
InChIKeyDHYJHXZDGWLPNA-UHFFFAOYSA-N
XLogP3.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(6S)-6-methoxy-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-one
CID 91464345
6-Acetyl-2,3,6-trimethyl-5,6-dihydropyran
CID 129792870
4-Acetyl-6-methoxy-2,3,5,6-tetramethylcyclohexa-2,4-dien-1-one
CID 155932666
1-(6-Methyl-2,5-dihydropyran-6-yl)pent-4-en-1-one
CID 10607470
1-(2-Acetyl-3,6-dimethyl-2,5-dihydropyran-6-yl)propane-1,2-dione
CID 19431999
1-(1-Methoxy-2,3,5-trimethylcyclopenta-2,4-dien-1-yl)butan-1-one
CID 149727985
1-(1-Methoxy-2,5-dimethylcyclopenta-2,4-dien-1-yl)butan-1-one
CID 150739793
1-(1-Methoxy-2,5-dimethylcyclopenta-2,4-dien-1-yl)propan-1-one
CID 150773284
1-(1-Methoxy-2-methylcyclopenta-2,4-dien-1-yl)-2-methylpropan-1-one
CID 150877013
1-(1-Methoxy-2,3-dimethylcyclopenta-2,4-dien-1-yl)-2-methylpropan-1-one
CID 151599956
1-(1-Methoxycyclohexa-2,5-dien-1-yl)-3,3-dimethylbutan-1-one
CID 151696818
1-(1-Methoxy-2,5-dimethylcyclopenta-2,4-dien-1-yl)-2-methylpropan-1-one
CID 151953002

Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)propan-1-one?
The IUPAC name of 1-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)propan-1-one (CID 174733671) is 1-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)propan-1-one.
What is the SMILES notation for 1-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)propan-1-one?
The canonical SMILES for 1-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)propan-1-one is CCC(=O)C1(OC)C(C)=CCC(C)=C1C.
What is the InChIKey of 1-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)propan-1-one?
The InChIKey is DHYJHXZDGWLPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-6-12(14)13(15-5)10(3)8-7-9(2)11(13)4/h8H,6-7H2,1-5H3.
What are the key properties of 1-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)propan-1-one?
1-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)propan-1-one has a molecular weight of 208.30 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxy-2,3,6-trimethylcyclohexa-2,5-dien-1-yl)propan-1-one is sourced from PubChem (CID 174733671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).