3-methoxy-6-methylcyclohepta-2,4,6-trien-1-one

C9H10O2 — CID 13159350

IUPAC3-methoxy-6-methylcyclohepta-2,4,6-trien-1-one
SMILESCOc1ccc(C)cc(=O)c1
InChIInChI=1S/C9H10O2/c1-7-3-4-9(11-2)6-8(10)5-7/h3-6H,1-2H3
InChIKeyIMOWDNBBECSYQH-UHFFFAOYSA-N
MW150.18 g/mol
LogP1.36
Rot. Bonds1

About 3-methoxy-6-methylcyclohepta-2,4,6-trien-1-one

3-methoxy-6-methylcyclohepta-2,4,6-trien-1-one (PubChem CID 13159350) has the molecular formula C9H10O2 and a molecular weight of 150.18 g/mol. Its IUPAC name is 3-methoxy-6-methylcyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name3-methoxy-6-methylcyclohepta-2,4,6-trien-1-one
PubChem CID13159350
Molecular FormulaC9H10O2
Molecular Weight150.18 g/mol
Exact Mass150.07
IUPAC Name3-methoxy-6-methylcyclohepta-2,4,6-trien-1-one
SMILESCOc1ccc(C)cc(=O)c1
InChIInChI=1S/C9H10O2/c1-7-3-4-9(11-2)6-8(10)5-7/h3-6H,1-2H3
InChIKeyIMOWDNBBECSYQH-UHFFFAOYSA-N
XLogP1.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.18
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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4-Methoxy-6-(3-methyl-5-oxohexa-1,3-dienyl)pyran-2-one
CID 76046878
2-Hydroxy-7-methoxy-4-methyl-2,4,6-cycloheptatrien-1-one
CID 373102
1-(2H-furan-5-ylidene)propan-2-one
CID 54479570
3-Methoxy-4-methylidenecyclohexa-2,5-dien-1-one
CID 68224268
2,4,6-Cycloheptatrien-1-one, 3-methoxy-
CID 12242160
InChI=1/C9H10O3/c1-11-8-6-4-3-5-7(10)9(8)12-2/h3-6H,1-2H
CID 12557647
2,6-Dimethoxy-2,4,6-cycloheptatrien-1-one
CID 12557668
1-(2,6-dimethyl-2H-pyran-5-yl)ethanone
CID 12500718
4-Methoxy-6-methylidenecyclohexa-2,4-dien-1-one
CID 49842553

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-6-methylcyclohepta-2,4,6-trien-1-one?
The IUPAC name of 3-methoxy-6-methylcyclohepta-2,4,6-trien-1-one (CID 13159350) is 3-methoxy-6-methylcyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 3-methoxy-6-methylcyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 3-methoxy-6-methylcyclohepta-2,4,6-trien-1-one is COc1ccc(C)cc(=O)c1.
What is the InChIKey of 3-methoxy-6-methylcyclohepta-2,4,6-trien-1-one?
The InChIKey is IMOWDNBBECSYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2/c1-7-3-4-9(11-2)6-8(10)5-7/h3-6H,1-2H3.
What are the key properties of 3-methoxy-6-methylcyclohepta-2,4,6-trien-1-one?
3-methoxy-6-methylcyclohepta-2,4,6-trien-1-one has a molecular weight of 150.18 g/mol, XLogP of 1.36, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-6-methylcyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 13159350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).