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

C8H8O — CID 10678222

IUPAC3-methylcyclohepta-2,4,6-trien-1-one
SMILESCc1ccccc(=O)c1
InChIInChI=1S/C8H8O/c1-7-4-2-3-5-8(9)6-7/h2-6H,1H3
InChIKeyUVMVKFLVRLQMPW-UHFFFAOYSA-N
MW120.15 g/mol
LogP1.36
Rot. Bonds

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

3-methylcyclohepta-2,4,6-trien-1-one (PubChem CID 10678222) has the molecular formula C8H8O and a molecular weight of 120.15 g/mol. Its IUPAC name is 3-methylcyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name3-methylcyclohepta-2,4,6-trien-1-one
PubChem CID10678222
Molecular FormulaC8H8O
Molecular Weight120.15 g/mol
Exact Mass120.06
IUPAC Name3-methylcyclohepta-2,4,6-trien-1-one
SMILESCc1ccccc(=O)c1
InChIInChI=1S/C8H8O/c1-7-4-2-3-5-8(9)6-7/h2-6H,1H3
InChIKeyUVMVKFLVRLQMPW-UHFFFAOYSA-N
XLogP1.36
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.15
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-methylcyclohepta-2,4,6-trien-1-one?
The IUPAC name of 3-methylcyclohepta-2,4,6-trien-1-one (CID 10678222) is 3-methylcyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 3-methylcyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 3-methylcyclohepta-2,4,6-trien-1-one is Cc1ccccc(=O)c1.
What is the InChIKey of 3-methylcyclohepta-2,4,6-trien-1-one?
The InChIKey is UVMVKFLVRLQMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O/c1-7-4-2-3-5-8(9)6-7/h2-6H,1H3.
What are the key properties of 3-methylcyclohepta-2,4,6-trien-1-one?
3-methylcyclohepta-2,4,6-trien-1-one has a molecular weight of 120.15 g/mol, XLogP of 1.36, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylcyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 10678222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).