2-methylcyclohepta-1,3-diene

C8H12 — CID 12036417

IUPAC2-methylcyclohepta-1,3-diene
SMILESCC1=CCCCC=C1
InChIInChI=1S/C8H12/c1-8-6-4-2-3-5-7-8/h4,6-7H,2-3,5H2,1H3
InChIKeyHDRASWLEMAGRTB-UHFFFAOYSA-N
MW108.18 g/mol
LogP2.67
Rot. Bonds

About 2-methylcyclohepta-1,3-diene

2-methylcyclohepta-1,3-diene (PubChem CID 12036417) has the molecular formula C8H12 and a molecular weight of 108.18 g/mol. Its IUPAC name is 2-methylcyclohepta-1,3-diene.

Molecular Properties

Compound Name2-methylcyclohepta-1,3-diene
PubChem CID12036417
Molecular FormulaC8H12
Molecular Weight108.18 g/mol
Exact Mass108.09
IUPAC Name2-methylcyclohepta-1,3-diene
SMILESCC1=CCCCC=C1
InChIInChI=1S/C8H12/c1-8-6-4-2-3-5-7-8/h4,6-7H,2-3,5H2,1H3
InChIKeyHDRASWLEMAGRTB-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 2-methylcyclohepta-1,3-diene?
The IUPAC name of 2-methylcyclohepta-1,3-diene (CID 12036417) is 2-methylcyclohepta-1,3-diene.
What is the SMILES notation for 2-methylcyclohepta-1,3-diene?
The canonical SMILES for 2-methylcyclohepta-1,3-diene is CC1=CCCCC=C1.
What is the InChIKey of 2-methylcyclohepta-1,3-diene?
The InChIKey is HDRASWLEMAGRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12/c1-8-6-4-2-3-5-7-8/h4,6-7H,2-3,5H2,1H3.
What are the key properties of 2-methylcyclohepta-1,3-diene?
2-methylcyclohepta-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 2-methylcyclohepta-1,3-diene is sourced from PubChem (CID 12036417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).