1,4-dimethylcyclohexa-1,4-diene

C8H12 — CID 4589179

IUPAC1,4-dimethylcyclohexa-1,4-diene
SMILESCC1=CCC(C)=CC1
InChIInChI=1S/C8H12/c1-7-3-5-8(2)6-4-7/h3,6H,4-5H2,1-2H3
InChIKeySUXVTICOXXNSKI-UHFFFAOYSA-N
MW108.18 g/mol
LogP2.67
Rot. Bonds

About 1,4-dimethylcyclohexa-1,4-diene

1,4-dimethylcyclohexa-1,4-diene (PubChem CID 4589179) has the molecular formula C8H12 and a molecular weight of 108.18 g/mol. Its IUPAC name is 1,4-dimethylcyclohexa-1,4-diene.

Molecular Properties

Compound Name1,4-dimethylcyclohexa-1,4-diene
PubChem CID4589179
Molecular FormulaC8H12
Molecular Weight108.18 g/mol
Exact Mass108.09
IUPAC Name1,4-dimethylcyclohexa-1,4-diene
SMILESCC1=CCC(C)=CC1
InChIInChI=1S/C8H12/c1-7-3-5-8(2)6-4-7/h3,6H,4-5H2,1-2H3
InChIKeySUXVTICOXXNSKI-UHFFFAOYSA-N
XLogP2.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.18
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Terpinolene
CID 11463
1-Methylcyclohexene
CID 11574
1,4-Hexadiene, 4-methyl-, cis-
CID 5367525
1-Ethylcyclohexene
CID 73937
2,3-Dimethyl-1,4-hexadiene
CID 5368910
2-Pentene, 3-methyl-, (2Z)-
CID 643935
gamma-Bisabolene
CID 62346
2-Methyl-1,3-cyclohexadiene
CID 73885
Geraniolene
CID 81203
gamma-BISABOLENE, (E)-
CID 5352437
2-Methyl-2-pentene
CID 12243
3-Methyl-2-pentene
CID 12014

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethylcyclohexa-1,4-diene?
The IUPAC name of 1,4-dimethylcyclohexa-1,4-diene (CID 4589179) is 1,4-dimethylcyclohexa-1,4-diene.
What is the SMILES notation for 1,4-dimethylcyclohexa-1,4-diene?
The canonical SMILES for 1,4-dimethylcyclohexa-1,4-diene is CC1=CCC(C)=CC1.
What is the InChIKey of 1,4-dimethylcyclohexa-1,4-diene?
The InChIKey is SUXVTICOXXNSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12/c1-7-3-5-8(2)6-4-7/h3,6H,4-5H2,1-2H3.
What are the key properties of 1,4-dimethylcyclohexa-1,4-diene?
1,4-dimethylcyclohexa-1,4-diene has a molecular weight of 108.18 g/mol, XLogP of 2.67, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethylcyclohexa-1,4-diene is sourced from PubChem (CID 4589179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).