2,3,5-trimethylcyclohexa-2,5-dien-1-one

C9H12O — CID 10898771

IUPAC2,3,5-trimethylcyclohexa-2,5-dien-1-one
SMILESCC1=CC(=O)C(C)=C(C)C1
InChIInChI=1S/C9H12O/c1-6-4-7(2)8(3)9(10)5-6/h5H,4H2,1-3H3
InChIKeyMKCYLUXAUWXEJC-UHFFFAOYSA-N
MW136.19 g/mol
LogP2.24
Rot. Bonds

About 2,3,5-trimethylcyclohexa-2,5-dien-1-one

2,3,5-trimethylcyclohexa-2,5-dien-1-one (PubChem CID 10898771) has the molecular formula C9H12O and a molecular weight of 136.19 g/mol. Its IUPAC name is 2,3,5-trimethylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,3,5-trimethylcyclohexa-2,5-dien-1-one
PubChem CID10898771
Molecular FormulaC9H12O
Molecular Weight136.19 g/mol
Exact Mass136.09
IUPAC Name2,3,5-trimethylcyclohexa-2,5-dien-1-one
SMILESCC1=CC(=O)C(C)=C(C)C1
InChIInChI=1S/C9H12O/c1-6-4-7(2)8(3)9(10)5-6/h5H,4H2,1-3H3
InChIKeyMKCYLUXAUWXEJC-UHFFFAOYSA-N
XLogP2.24
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.19
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,3,5-trimethylcyclohexa-2,5-dien-1-one?
The IUPAC name of 2,3,5-trimethylcyclohexa-2,5-dien-1-one (CID 10898771) is 2,3,5-trimethylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,3,5-trimethylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,3,5-trimethylcyclohexa-2,5-dien-1-one is CC1=CC(=O)C(C)=C(C)C1.
What is the InChIKey of 2,3,5-trimethylcyclohexa-2,5-dien-1-one?
The InChIKey is MKCYLUXAUWXEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O/c1-6-4-7(2)8(3)9(10)5-6/h5H,4H2,1-3H3.
What are the key properties of 2,3,5-trimethylcyclohexa-2,5-dien-1-one?
2,3,5-trimethylcyclohexa-2,5-dien-1-one has a molecular weight of 136.19 g/mol, XLogP of 2.24, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trimethylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 10898771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).