1-(4-tert-butyl-6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)propan-1-one

C14H22O2 — CID 126721043

IUPAC1-(4-tert-butyl-6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)propan-1-one
SMILESCCC(=O)C1C=CC(C(C)(C)C)=CC1(C)O
InChIInChI=1S/C14H22O2/c1-6-12(15)11-8-7-10(13(2,3)4)9-14(11,5)16/h7-9,11,16H,6H2,1-5H3
InChIKeyYBGAABVENVTAPZ-UHFFFAOYSA-N
MW222.33 g/mol
LogP2.88
Rot. Bonds2

About 1-(4-tert-butyl-6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)propan-1-one

1-(4-tert-butyl-6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)propan-1-one (PubChem CID 126721043) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 1-(4-tert-butyl-6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(4-tert-butyl-6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)propan-1-one
PubChem CID126721043
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name1-(4-tert-butyl-6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)propan-1-one
SMILESCCC(=O)C1C=CC(C(C)(C)C)=CC1(C)O
InChIInChI=1S/C14H22O2/c1-6-12(15)11-8-7-10(13(2,3)4)9-14(11,5)16/h7-9,11,16H,6H2,1-5H3
InChIKeyYBGAABVENVTAPZ-UHFFFAOYSA-N
XLogP2.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(4-tert-butyl-6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)propan-1-one?
The IUPAC name of 1-(4-tert-butyl-6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)propan-1-one (CID 126721043) is 1-(4-tert-butyl-6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)propan-1-one.
What is the SMILES notation for 1-(4-tert-butyl-6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)propan-1-one?
The canonical SMILES for 1-(4-tert-butyl-6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)propan-1-one is CCC(=O)C1C=CC(C(C)(C)C)=CC1(C)O.
What is the InChIKey of 1-(4-tert-butyl-6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)propan-1-one?
The InChIKey is YBGAABVENVTAPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-6-12(15)11-8-7-10(13(2,3)4)9-14(11,5)16/h7-9,11,16H,6H2,1-5H3.
What are the key properties of 1-(4-tert-butyl-6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)propan-1-one?
1-(4-tert-butyl-6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)propan-1-one has a molecular weight of 222.33 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)propan-1-one is sourced from PubChem (CID 126721043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).