5-tert-butyl-6-methylidenecyclohexa-2,4-dien-1-one

C11H14O — CID 59831176

IUPAC5-tert-butyl-6-methylidenecyclohexa-2,4-dien-1-one
SMILESC=C1C(=O)C=CC=C1C(C)(C)C
InChIInChI=1S/C11H14O/c1-8-9(11(2,3)4)6-5-7-10(8)12/h5-7H,1H2,2-4H3
InChIKeyJZFVDDSQDAXNOT-UHFFFAOYSA-N
MW162.23 g/mol
LogP2.65
Rot. Bonds

About 5-tert-butyl-6-methylidenecyclohexa-2,4-dien-1-one

5-tert-butyl-6-methylidenecyclohexa-2,4-dien-1-one (PubChem CID 59831176) has the molecular formula C11H14O and a molecular weight of 162.23 g/mol. Its IUPAC name is 5-tert-butyl-6-methylidenecyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name5-tert-butyl-6-methylidenecyclohexa-2,4-dien-1-one
PubChem CID59831176
Molecular FormulaC11H14O
Molecular Weight162.23 g/mol
Exact Mass162.10
IUPAC Name5-tert-butyl-6-methylidenecyclohexa-2,4-dien-1-one
SMILESC=C1C(=O)C=CC=C1C(C)(C)C
InChIInChI=1S/C11H14O/c1-8-9(11(2,3)4)6-5-7-10(8)12/h5-7H,1H2,2-4H3
InChIKeyJZFVDDSQDAXNOT-UHFFFAOYSA-N
XLogP2.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.23
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-tert-butylcyclohexa-3,5-diene-1,2-dione
CID 22003419
5-methyl-6-methylidenecyclohexa-2,4-dien-1-one
CID 13265824
3-tert-butyl-4-methylidenecyclohexa-2,5-dien-1-one;ethane
CID 158643750
2-tert-butylcyclohexa-2,5-diene-1,4-dione;ruthenium
CID 174971310
2-tert-butyl-5-methyl-4-methylidenecyclohexa-2,5-dien-1-one;2,5-ditert-butylcyclohexa-2,5-diene-1,4-dione
CID 165080492
(6Z)-2-tert-butyl-6-[[2-[[(Z)-(5-tert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one;dichlorotitanium
CID 11113803
methane;6-methylidenecyclohexa-2,4-dien-1-one;2-methylpropane
CID 157497539
cyclohexa-3,5-diene-1,2-dione;iron
CID 67784673
3-(dimethylamino)cyclohexa-3,5-diene-1,2-dione
CID 154016364
5-propan-2-ylidene-1-[2-(5-propan-2-ylidenecyclopenta-1,3-dien-1-yl)propan-2-yl]cyclopenta-1,3-diene
CID 101039738
2,4-ditert-butyl-4-fluorocyclohexa-2,5-dien-1-one
CID 11447436
2,6-ditert-butyl-4-(3,5-ditert-butyl-4-methylidenecyclohexa-2,5-dien-1-ylidene)cyclohexa-2,5-dien-1-one
CID 21301916

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-6-methylidenecyclohexa-2,4-dien-1-one?
The IUPAC name of 5-tert-butyl-6-methylidenecyclohexa-2,4-dien-1-one (CID 59831176) is 5-tert-butyl-6-methylidenecyclohexa-2,4-dien-1-one.
What is the SMILES notation for 5-tert-butyl-6-methylidenecyclohexa-2,4-dien-1-one?
The canonical SMILES for 5-tert-butyl-6-methylidenecyclohexa-2,4-dien-1-one is C=C1C(=O)C=CC=C1C(C)(C)C.
What is the InChIKey of 5-tert-butyl-6-methylidenecyclohexa-2,4-dien-1-one?
The InChIKey is JZFVDDSQDAXNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O/c1-8-9(11(2,3)4)6-5-7-10(8)12/h5-7H,1H2,2-4H3.
What are the key properties of 5-tert-butyl-6-methylidenecyclohexa-2,4-dien-1-one?
5-tert-butyl-6-methylidenecyclohexa-2,4-dien-1-one has a molecular weight of 162.23 g/mol, XLogP of 2.65, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-6-methylidenecyclohexa-2,4-dien-1-one is sourced from PubChem (CID 59831176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).