3-tert-butyl-4-methylidenecyclohexa-2,5-dien-1-one;ethane

C13H20O — CID 158643750

IUPAC3-tert-butyl-4-methylidenecyclohexa-2,5-dien-1-one;ethane
SMILESC=C1C=CC(=O)C=C1C(C)(C)C.CC
InChIInChI=1S/C11H14O.C2H6/c1-8-5-6-9(12)7-10(8)11(2,3)4;1-2/h5-7H,1H2,2-4H3;1-2H3
InChIKeyIARZROQZYNMWCB-UHFFFAOYSA-N
MW192.30 g/mol
LogP3.68
Rot. Bonds

About 3-tert-butyl-4-methylidenecyclohexa-2,5-dien-1-one;ethane

3-tert-butyl-4-methylidenecyclohexa-2,5-dien-1-one;ethane (PubChem CID 158643750) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is 3-tert-butyl-4-methylidenecyclohexa-2,5-dien-1-one;ethane.

Molecular Properties

Compound Name3-tert-butyl-4-methylidenecyclohexa-2,5-dien-1-one;ethane
PubChem CID158643750
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Name3-tert-butyl-4-methylidenecyclohexa-2,5-dien-1-one;ethane
SMILESC=C1C=CC(=O)C=C1C(C)(C)C.CC
InChIInChI=1S/C11H14O.C2H6/c1-8-5-6-9(12)7-10(8)11(2,3)4;1-2/h5-7H,1H2,2-4H3;1-2H3
InChIKeyIARZROQZYNMWCB-UHFFFAOYSA-N
XLogP3.68
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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
2-tert-butyl-6-propan-2-ylcyclohexa-2,5-diene-1,4-dione
CID 14536426
cyclohexa-2,5-diene-1,4-dione;ethane
CID 91596056
3-tert-butylcyclohexa-2,5-dien-1-one;ethane
CID 91497487
5-tert-butyl-6-methylidenecyclohexa-2,4-dien-1-one
CID 59831176
2,6-ditert-butyl-4-(3,5-ditert-butyl-4-methylidenecyclohexa-2,5-dien-1-ylidene)cyclohexa-2,5-dien-1-one
CID 21301916
2-methylidenecyclopent-3-en-1-one
CID 15805386
3-tert-butylcyclohexa-3,5-diene-1,2-dione
CID 22003419
2,4-ditert-butyl-4-fluorocyclohexa-2,5-dien-1-one
CID 11447436
2,6-ditert-butyl-4-methylidenepyran
CID 12564554
cyclohexa-2,5-diene-1,4-dione;trihydrobromide
CID 172830306

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-methylidenecyclohexa-2,5-dien-1-one;ethane?
The IUPAC name of 3-tert-butyl-4-methylidenecyclohexa-2,5-dien-1-one;ethane (CID 158643750) is 3-tert-butyl-4-methylidenecyclohexa-2,5-dien-1-one;ethane.
What is the SMILES notation for 3-tert-butyl-4-methylidenecyclohexa-2,5-dien-1-one;ethane?
The canonical SMILES for 3-tert-butyl-4-methylidenecyclohexa-2,5-dien-1-one;ethane is C=C1C=CC(=O)C=C1C(C)(C)C.CC.
What is the InChIKey of 3-tert-butyl-4-methylidenecyclohexa-2,5-dien-1-one;ethane?
The InChIKey is IARZROQZYNMWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O.C2H6/c1-8-5-6-9(12)7-10(8)11(2,3)4;1-2/h5-7H,1H2,2-4H3;1-2H3.
What are the key properties of 3-tert-butyl-4-methylidenecyclohexa-2,5-dien-1-one;ethane?
3-tert-butyl-4-methylidenecyclohexa-2,5-dien-1-one;ethane has a molecular weight of 192.30 g/mol, XLogP of 3.68, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-methylidenecyclohexa-2,5-dien-1-one;ethane is sourced from PubChem (CID 158643750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).