1,2-dimethylcyclohexa-1,3-diene

C8H12 — CID 15336278

IUPAC1,2-dimethylcyclohexa-1,3-diene
SMILESCC1=C(C)CCC=C1
InChIInChI=1S/C8H12/c1-7-5-3-4-6-8(7)2/h3,5H,4,6H2,1-2H3
InChIKeyTUUPVPTYVPFAKG-UHFFFAOYSA-N
MW108.18 g/mol
LogP2.67
Rot. Bonds

About 1,2-dimethylcyclohexa-1,3-diene

1,2-dimethylcyclohexa-1,3-diene (PubChem CID 15336278) has the molecular formula C8H12 and a molecular weight of 108.18 g/mol. Its IUPAC name is 1,2-dimethylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1,2-dimethylcyclohexa-1,3-diene
PubChem CID15336278
Molecular FormulaC8H12
Molecular Weight108.18 g/mol
Exact Mass108.09
IUPAC Name1,2-dimethylcyclohexa-1,3-diene
SMILESCC1=C(C)CCC=C1
InChIInChI=1S/C8H12/c1-7-5-3-4-6-8(7)2/h3,5H,4,6H2,1-2H3
InChIKeyTUUPVPTYVPFAKG-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

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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethylcyclohexa-1,3-diene?
The IUPAC name of 1,2-dimethylcyclohexa-1,3-diene (CID 15336278) is 1,2-dimethylcyclohexa-1,3-diene.
What is the SMILES notation for 1,2-dimethylcyclohexa-1,3-diene?
The canonical SMILES for 1,2-dimethylcyclohexa-1,3-diene is CC1=C(C)CCC=C1.
What is the InChIKey of 1,2-dimethylcyclohexa-1,3-diene?
The InChIKey is TUUPVPTYVPFAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12/c1-7-5-3-4-6-8(7)2/h3,5H,4,6H2,1-2H3.
What are the key properties of 1,2-dimethylcyclohexa-1,3-diene?
1,2-dimethylcyclohexa-1,3-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 1,2-dimethylcyclohexa-1,3-diene is sourced from PubChem (CID 15336278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).