2-tert-butyl-6-propan-2-ylcyclohexa-2,5-diene-1,4-dione

C13H18O2 — CID 14536426

IUPAC2-tert-butyl-6-propan-2-ylcyclohexa-2,5-diene-1,4-dione
SMILESCC(C)C1=CC(=O)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C13H18O2/c1-8(2)10-6-9(14)7-11(12(10)15)13(3,4)5/h6-8H,1-5H3
InChIKeyLRPIMRKICIEOPJ-UHFFFAOYSA-N
MW206.28 g/mol
LogP2.69
Rot. Bonds1

About 2-tert-butyl-6-propan-2-ylcyclohexa-2,5-diene-1,4-dione

2-tert-butyl-6-propan-2-ylcyclohexa-2,5-diene-1,4-dione (PubChem CID 14536426) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 2-tert-butyl-6-propan-2-ylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-tert-butyl-6-propan-2-ylcyclohexa-2,5-diene-1,4-dione
PubChem CID14536426
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name2-tert-butyl-6-propan-2-ylcyclohexa-2,5-diene-1,4-dione
SMILESCC(C)C1=CC(=O)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C13H18O2/c1-8(2)10-6-9(14)7-11(12(10)15)13(3,4)5/h6-8H,1-5H3
InChIKeyLRPIMRKICIEOPJ-UHFFFAOYSA-N
XLogP2.69
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze 2-tert-butyl-6-propan-2-ylcyclohexa-2,5-diene-1,4-dione with MolForge

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

Launch Full Analysis

Related Compounds

Thymoquinone
CID 10281
Carvone, (+)-
CID 16724
Carvone, (+-)-
CID 7439
Carvone, (-)-
CID 439570
3-Methyl-4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-3-buten-2-one
CID 5372174
2,6-Di-t-butyl-p-benzoquinone
CID 12867
Alpha-Ionone
CID 5282108
Allyl-alpha-ionone
CID 5365976
Ketoisophorone
CID 62374
alpha-Irone
CID 5371002
Beta-Isophorone
CID 10108
Methylionone
CID 5371084

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-propan-2-ylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-tert-butyl-6-propan-2-ylcyclohexa-2,5-diene-1,4-dione (CID 14536426) is 2-tert-butyl-6-propan-2-ylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-tert-butyl-6-propan-2-ylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-tert-butyl-6-propan-2-ylcyclohexa-2,5-diene-1,4-dione is CC(C)C1=CC(=O)C=C(C(C)(C)C)C1=O.
What is the InChIKey of 2-tert-butyl-6-propan-2-ylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is LRPIMRKICIEOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-8(2)10-6-9(14)7-11(12(10)15)13(3,4)5/h6-8H,1-5H3.
What are the key properties of 2-tert-butyl-6-propan-2-ylcyclohexa-2,5-diene-1,4-dione?
2-tert-butyl-6-propan-2-ylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 206.28 g/mol, XLogP of 2.69, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-propan-2-ylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 14536426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).