5,5-dimethylbicyclo[4.1.0]hepta-1,3-diene

C9H12 — CID 86733476

IUPAC5,5-dimethylbicyclo[4.1.0]hepta-1,3-diene
SMILESCC1(C)C=CC=C2CC21
InChIInChI=1S/C9H12/c1-9(2)5-3-4-7-6-8(7)9/h3-5,8H,6H2,1-2H3
InChIKeyJNSVDAVXLICPQY-UHFFFAOYSA-N
MW120.19 g/mol
LogP2.53
Rot. Bonds

About 5,5-dimethylbicyclo[4.1.0]hepta-1,3-diene

5,5-dimethylbicyclo[4.1.0]hepta-1,3-diene (PubChem CID 86733476) has the molecular formula C9H12 and a molecular weight of 120.19 g/mol. Its IUPAC name is 5,5-dimethylbicyclo[4.1.0]hepta-1,3-diene.

Molecular Properties

Compound Name5,5-dimethylbicyclo[4.1.0]hepta-1,3-diene
PubChem CID86733476
Molecular FormulaC9H12
Molecular Weight120.19 g/mol
Exact Mass120.09
IUPAC Name5,5-dimethylbicyclo[4.1.0]hepta-1,3-diene
SMILESCC1(C)C=CC=C2CC21
InChIInChI=1S/C9H12/c1-9(2)5-3-4-7-6-8(7)9/h3-5,8H,6H2,1-2H3
InChIKeyJNSVDAVXLICPQY-UHFFFAOYSA-N
XLogP2.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.19
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethylbicyclo[4.1.0]hepta-1,3-diene?
The IUPAC name of 5,5-dimethylbicyclo[4.1.0]hepta-1,3-diene (CID 86733476) is 5,5-dimethylbicyclo[4.1.0]hepta-1,3-diene.
What is the SMILES notation for 5,5-dimethylbicyclo[4.1.0]hepta-1,3-diene?
The canonical SMILES for 5,5-dimethylbicyclo[4.1.0]hepta-1,3-diene is CC1(C)C=CC=C2CC21.
What is the InChIKey of 5,5-dimethylbicyclo[4.1.0]hepta-1,3-diene?
The InChIKey is JNSVDAVXLICPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12/c1-9(2)5-3-4-7-6-8(7)9/h3-5,8H,6H2,1-2H3.
What are the key properties of 5,5-dimethylbicyclo[4.1.0]hepta-1,3-diene?
5,5-dimethylbicyclo[4.1.0]hepta-1,3-diene has a molecular weight of 120.19 g/mol, XLogP of 2.53, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethylbicyclo[4.1.0]hepta-1,3-diene is sourced from PubChem (CID 86733476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).