2-tert-butylcyclohexa-2,5-dien-1-one

C10H14O — CID 68583874

IUPAC2-tert-butylcyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CCC=CC1=O
InChIInChI=1S/C10H14O/c1-10(2,3)8-6-4-5-7-9(8)11/h5-7H,4H2,1-3H3
InChIKeyJTQZTKWCQCCSHR-UHFFFAOYSA-N
MW150.22 g/mol
LogP2.49
Rot. Bonds

About 2-tert-butylcyclohexa-2,5-dien-1-one

2-tert-butylcyclohexa-2,5-dien-1-one (PubChem CID 68583874) has the molecular formula C10H14O and a molecular weight of 150.22 g/mol. Its IUPAC name is 2-tert-butylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2-tert-butylcyclohexa-2,5-dien-1-one
PubChem CID68583874
Molecular FormulaC10H14O
Molecular Weight150.22 g/mol
Exact Mass150.10
IUPAC Name2-tert-butylcyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CCC=CC1=O
InChIInChI=1S/C10H14O/c1-10(2,3)8-6-4-5-7-9(8)11/h5-7H,4H2,1-3H3
InChIKeyJTQZTKWCQCCSHR-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 2-tert-butylcyclohexa-2,5-dien-1-one?
The IUPAC name of 2-tert-butylcyclohexa-2,5-dien-1-one (CID 68583874) is 2-tert-butylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2-tert-butylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 2-tert-butylcyclohexa-2,5-dien-1-one is CC(C)(C)C1=CCC=CC1=O.
What is the InChIKey of 2-tert-butylcyclohexa-2,5-dien-1-one?
The InChIKey is JTQZTKWCQCCSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O/c1-10(2,3)8-6-4-5-7-9(8)11/h5-7H,4H2,1-3H3.
What are the key properties of 2-tert-butylcyclohexa-2,5-dien-1-one?
2-tert-butylcyclohexa-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 2-tert-butylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 68583874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).