5-methyl-1,4-di(propan-2-yl)cyclohexa-1,3-diene

C13H22 — CID 143629883

IUPAC5-methyl-1,4-di(propan-2-yl)cyclohexa-1,3-diene
SMILESCC(C)C1=CC=C(C(C)C)C(C)C1
InChIInChI=1S/C13H22/c1-9(2)12-6-7-13(10(3)4)11(5)8-12/h6-7,9-11H,8H2,1-5H3
InChIKeyNPYLDGBKEJXKBR-UHFFFAOYSA-N
MW178.32 g/mol
LogP4.19
Rot. Bonds2

About 5-methyl-1,4-di(propan-2-yl)cyclohexa-1,3-diene

5-methyl-1,4-di(propan-2-yl)cyclohexa-1,3-diene (PubChem CID 143629883) has the molecular formula C13H22 and a molecular weight of 178.32 g/mol. Its IUPAC name is 5-methyl-1,4-di(propan-2-yl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-methyl-1,4-di(propan-2-yl)cyclohexa-1,3-diene
PubChem CID143629883
Molecular FormulaC13H22
Molecular Weight178.32 g/mol
Exact Mass178.17
IUPAC Name5-methyl-1,4-di(propan-2-yl)cyclohexa-1,3-diene
SMILESCC(C)C1=CC=C(C(C)C)C(C)C1
InChIInChI=1S/C13H22/c1-9(2)12-6-7-13(10(3)4)11(5)8-12/h6-7,9-11H,8H2,1-5H3
InChIKeyNPYLDGBKEJXKBR-UHFFFAOYSA-N
XLogP4.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.32
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 5-methyl-1,4-di(propan-2-yl)cyclohexa-1,3-diene 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 5-methyl-1,4-di(propan-2-yl)cyclohexa-1,3-diene?
The IUPAC name of 5-methyl-1,4-di(propan-2-yl)cyclohexa-1,3-diene (CID 143629883) is 5-methyl-1,4-di(propan-2-yl)cyclohexa-1,3-diene.
What is the SMILES notation for 5-methyl-1,4-di(propan-2-yl)cyclohexa-1,3-diene?
The canonical SMILES for 5-methyl-1,4-di(propan-2-yl)cyclohexa-1,3-diene is CC(C)C1=CC=C(C(C)C)C(C)C1.
What is the InChIKey of 5-methyl-1,4-di(propan-2-yl)cyclohexa-1,3-diene?
The InChIKey is NPYLDGBKEJXKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22/c1-9(2)12-6-7-13(10(3)4)11(5)8-12/h6-7,9-11H,8H2,1-5H3.
What are the key properties of 5-methyl-1,4-di(propan-2-yl)cyclohexa-1,3-diene?
5-methyl-1,4-di(propan-2-yl)cyclohexa-1,3-diene has a molecular weight of 178.32 g/mol, XLogP of 4.19, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1,4-di(propan-2-yl)cyclohexa-1,3-diene is sourced from PubChem (CID 143629883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).