4-methoxy-2-methylcyclohepta-3,5-dien-1-one

C9H12O2 — CID 10773151

IUPAC4-methoxy-2-methylcyclohepta-3,5-dien-1-one
SMILESCOC1=CC(C)C(=O)CC=C1
InChIInChI=1S/C9H12O2/c1-7-6-8(11-2)4-3-5-9(7)10/h3-4,6-7H,5H2,1-2H3
InChIKeyONADEWIFLRJVAE-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.68
Rot. Bonds1

About 4-methoxy-2-methylcyclohepta-3,5-dien-1-one

4-methoxy-2-methylcyclohepta-3,5-dien-1-one (PubChem CID 10773151) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 4-methoxy-2-methylcyclohepta-3,5-dien-1-one.

Molecular Properties

Compound Name4-methoxy-2-methylcyclohepta-3,5-dien-1-one
PubChem CID10773151
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name4-methoxy-2-methylcyclohepta-3,5-dien-1-one
SMILESCOC1=CC(C)C(=O)CC=C1
InChIInChI=1S/C9H12O2/c1-7-6-8(11-2)4-3-5-9(7)10/h3-4,6-7H,5H2,1-2H3
InChIKeyONADEWIFLRJVAE-UHFFFAOYSA-N
XLogP1.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-methylcyclohepta-3,5-dien-1-one?
The IUPAC name of 4-methoxy-2-methylcyclohepta-3,5-dien-1-one (CID 10773151) is 4-methoxy-2-methylcyclohepta-3,5-dien-1-one.
What is the SMILES notation for 4-methoxy-2-methylcyclohepta-3,5-dien-1-one?
The canonical SMILES for 4-methoxy-2-methylcyclohepta-3,5-dien-1-one is COC1=CC(C)C(=O)CC=C1.
What is the InChIKey of 4-methoxy-2-methylcyclohepta-3,5-dien-1-one?
The InChIKey is ONADEWIFLRJVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-7-6-8(11-2)4-3-5-9(7)10/h3-4,6-7H,5H2,1-2H3.
What are the key properties of 4-methoxy-2-methylcyclohepta-3,5-dien-1-one?
4-methoxy-2-methylcyclohepta-3,5-dien-1-one has a molecular weight of 152.19 g/mol, XLogP of 1.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-methylcyclohepta-3,5-dien-1-one is sourced from PubChem (CID 10773151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).