3-tert-butylcyclohexa-2,5-dien-1-one;ethane

C12H20O — CID 91497487

IUPAC3-tert-butylcyclohexa-2,5-dien-1-one;ethane
SMILESCC.CC(C)(C)C1=CC(=O)C=CC1
InChIInChI=1S/C10H14O.C2H6/c1-10(2,3)8-5-4-6-9(11)7-8;1-2/h4,6-7H,5H2,1-3H3;1-2H3
InChIKeyDHSIAQAELDNGSC-UHFFFAOYSA-N
MW180.29 g/mol
LogP3.51
Rot. Bonds

About 3-tert-butylcyclohexa-2,5-dien-1-one;ethane

3-tert-butylcyclohexa-2,5-dien-1-one;ethane (PubChem CID 91497487) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is 3-tert-butylcyclohexa-2,5-dien-1-one;ethane.

Molecular Properties

Compound Name3-tert-butylcyclohexa-2,5-dien-1-one;ethane
PubChem CID91497487
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name3-tert-butylcyclohexa-2,5-dien-1-one;ethane
SMILESCC.CC(C)(C)C1=CC(=O)C=CC1
InChIInChI=1S/C10H14O.C2H6/c1-10(2,3)8-5-4-6-9(11)7-8;1-2/h4,6-7H,5H2,1-3H3;1-2H3
InChIKeyDHSIAQAELDNGSC-UHFFFAOYSA-N
XLogP3.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

cyclohexa-2,5-dien-1-one;ethane
CID 90976592
(2Z)-2-(3-tert-butylcyclohexa-2,5-dien-1-ylidene)-2-isocyanoacetonitrile
CID 58596469
3-tert-butyl-4-methylidenecyclohexa-2,5-dien-1-one;ethane
CID 158643750
1-tert-butyl-4-(3-methylpentan-3-yl)cyclohepta-1,3,5-triene
CID 142912558
2-tert-butylcyclohexa-2,5-diene-1,4-dione;ruthenium
CID 174971310
1-tert-butyl-2,4-difluorocyclohepta-1,3,5-triene
CID 134172117
3-tert-butyl-4H-pyran
CID 167154737
1-tert-butylcyclopenta-1,3-diene;dichlorozirconium
CID 175242307
1-tert-butyl-3-methylcyclopenta-1,3-diene;zirconium(2+);dichloride
CID 159649254
3-tert-butylcyclohept-2-en-1-one
CID 67890868
1-(4-tert-butylcyclohepta-1,3,6-trien-1-yl)ethenamine;ethene
CID 145194780
2-tert-butyl-1,6-dihydropyrene
CID 164779934

Frequently Asked Questions

What is the IUPAC name of 3-tert-butylcyclohexa-2,5-dien-1-one;ethane?
The IUPAC name of 3-tert-butylcyclohexa-2,5-dien-1-one;ethane (CID 91497487) is 3-tert-butylcyclohexa-2,5-dien-1-one;ethane.
What is the SMILES notation for 3-tert-butylcyclohexa-2,5-dien-1-one;ethane?
The canonical SMILES for 3-tert-butylcyclohexa-2,5-dien-1-one;ethane is CC.CC(C)(C)C1=CC(=O)C=CC1.
What is the InChIKey of 3-tert-butylcyclohexa-2,5-dien-1-one;ethane?
The InChIKey is DHSIAQAELDNGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O.C2H6/c1-10(2,3)8-5-4-6-9(11)7-8;1-2/h4,6-7H,5H2,1-3H3;1-2H3.
What are the key properties of 3-tert-butylcyclohexa-2,5-dien-1-one;ethane?
3-tert-butylcyclohexa-2,5-dien-1-one;ethane has a molecular weight of 180.29 g/mol, XLogP of 3.51, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylcyclohexa-2,5-dien-1-one;ethane is sourced from PubChem (CID 91497487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).