1,3-dimethylcyclohepta-1,4-diene

C9H14 — CID 143703321

IUPAC1,3-dimethylcyclohepta-1,4-diene
SMILESCC1=CC(C)C=CCC1
InChIInChI=1S/C9H14/c1-8-5-3-4-6-9(2)7-8/h3,5,7-8H,4,6H2,1-2H3
InChIKeyAUVQRKAJZMGSSC-UHFFFAOYSA-N
MW122.21 g/mol
LogP2.92
Rot. Bonds

About 1,3-dimethylcyclohepta-1,4-diene

1,3-dimethylcyclohepta-1,4-diene (PubChem CID 143703321) has the molecular formula C9H14 and a molecular weight of 122.21 g/mol. Its IUPAC name is 1,3-dimethylcyclohepta-1,4-diene.

Molecular Properties

Compound Name1,3-dimethylcyclohepta-1,4-diene
PubChem CID143703321
Molecular FormulaC9H14
Molecular Weight122.21 g/mol
Exact Mass122.11
IUPAC Name1,3-dimethylcyclohepta-1,4-diene
SMILESCC1=CC(C)C=CCC1
InChIInChI=1S/C9H14/c1-8-5-3-4-6-9(2)7-8/h3,5,7-8H,4,6H2,1-2H3
InChIKeyAUVQRKAJZMGSSC-UHFFFAOYSA-N
XLogP2.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.21
LogP ≤ 52.92
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

1,3-dimethylcyclohepta-1,4-diene;ethane
CID 145039221
1,6-dimethylcyclodeca-1,3,7-triene
CID 91114782
(1Z,6Z)-1,5,7-trimethylcycloocta-1,3,6-triene
CID 143333898
(1R,2Z,6E,10R)-3,11,11-trimethylbicyclo[8.1.0]undeca-2,6-diene
CID 162901796
[(1R,3aR,4Z,8Z,9aS)-2,2,5-trimethyl-1,3,3a,6,7,9a-hexahydrocyclopenta[8]annulen-1-yl]oxy-tert-butyl-dimethylsilane
CID 53472950
ethane;1-methylcyclohexa-1,3-diene
CID 91025584
methanamine;1-methylcyclohexa-1,3-diene
CID 142425195
(2R,3R)-2-acetyl-3-methylcyclohept-4-en-1-one
CID 93498818
(1E,5E)-1,5,9-trimethylcyclododeca-1,5,9-triene
CID 139597866
(3R,4R)-3,4-dimethylcycloocta-1,5-diene
CID 129383569
2-[[(3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5,12-trimethyl-1-oxacyclotetradeca-3,8,12-trien-6-yl]oxy]acetic acid
CID 70856200
(1S,2R,3Z,12E)-14-methoxy-2,4-dimethylcyclotetradeca-3,12-diene-1,7-diol
CID 67992687

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethylcyclohepta-1,4-diene?
The IUPAC name of 1,3-dimethylcyclohepta-1,4-diene (CID 143703321) is 1,3-dimethylcyclohepta-1,4-diene.
What is the SMILES notation for 1,3-dimethylcyclohepta-1,4-diene?
The canonical SMILES for 1,3-dimethylcyclohepta-1,4-diene is CC1=CC(C)C=CCC1.
What is the InChIKey of 1,3-dimethylcyclohepta-1,4-diene?
The InChIKey is AUVQRKAJZMGSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14/c1-8-5-3-4-6-9(2)7-8/h3,5,7-8H,4,6H2,1-2H3.
What are the key properties of 1,3-dimethylcyclohepta-1,4-diene?
1,3-dimethylcyclohepta-1,4-diene has a molecular weight of 122.21 g/mol, XLogP of 2.92, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethylcyclohepta-1,4-diene is sourced from PubChem (CID 143703321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).