3,4,4,5-tetramethylcyclohexa-2,5-dien-1-one

C10H14O — CID 12564106

IUPAC3,4,4,5-tetramethylcyclohexa-2,5-dien-1-one
SMILESCC1=CC(=O)C=C(C)C1(C)C
InChIInChI=1S/C10H14O/c1-7-5-9(11)6-8(2)10(7,3)4/h5-6H,1-4H3
InChIKeyRHIYIMQPIGYWEK-UHFFFAOYSA-N
MW150.22 g/mol
LogP2.49
Rot. Bonds

About 3,4,4,5-tetramethylcyclohexa-2,5-dien-1-one

3,4,4,5-tetramethylcyclohexa-2,5-dien-1-one (PubChem CID 12564106) has the molecular formula C10H14O and a molecular weight of 150.22 g/mol. Its IUPAC name is 3,4,4,5-tetramethylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name3,4,4,5-tetramethylcyclohexa-2,5-dien-1-one
PubChem CID12564106
Molecular FormulaC10H14O
Molecular Weight150.22 g/mol
Exact Mass150.10
IUPAC Name3,4,4,5-tetramethylcyclohexa-2,5-dien-1-one
SMILESCC1=CC(=O)C=C(C)C1(C)C
InChIInChI=1S/C10H14O/c1-7-5-9(11)6-8(2)10(7,3)4/h5-6H,1-4H3
InChIKeyRHIYIMQPIGYWEK-UHFFFAOYSA-N
XLogP2.49
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.22
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,4,4,5-tetramethylcyclohexa-2,5-dien-1-one?
The IUPAC name of 3,4,4,5-tetramethylcyclohexa-2,5-dien-1-one (CID 12564106) is 3,4,4,5-tetramethylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 3,4,4,5-tetramethylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 3,4,4,5-tetramethylcyclohexa-2,5-dien-1-one is CC1=CC(=O)C=C(C)C1(C)C.
What is the InChIKey of 3,4,4,5-tetramethylcyclohexa-2,5-dien-1-one?
The InChIKey is RHIYIMQPIGYWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O/c1-7-5-9(11)6-8(2)10(7,3)4/h5-6H,1-4H3.
What are the key properties of 3,4,4,5-tetramethylcyclohexa-2,5-dien-1-one?
3,4,4,5-tetramethylcyclohexa-2,5-dien-1-one has a molecular weight of 150.22 g/mol, XLogP of 2.49, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4,5-tetramethylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 12564106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).