3,7,7-trimethylbicyclo[4.1.0]hept-2-ene;3,7,7-trimethylbicyclo[4.1.0]hept-3-ene

C20H32 — CID 18702495

IUPAC3,7,7-trimethylbicyclo[4.1.0]hept-2-ene;3,7,7-trimethylbicyclo[4.1.0]hept-3-ene
SMILESCC1=CC2C(CC1)C2(C)C.CC1=CCC2C(C1)C2(C)C
InChIInChI=1S/2C10H16/c2*1-7-4-5-8-9(6-7)10(8,2)3/h6,8-9H,4-5H2,1-3H3;4,8-9H,5-6H2,1-3H3
InChIKeyIATAAHQAQITUBP-UHFFFAOYSA-N
MW272.48 g/mol
LogP6.00
Rot. Bonds

About 3,7,7-trimethylbicyclo[4.1.0]hept-2-ene;3,7,7-trimethylbicyclo[4.1.0]hept-3-ene

3,7,7-trimethylbicyclo[4.1.0]hept-2-ene;3,7,7-trimethylbicyclo[4.1.0]hept-3-ene (PubChem CID 18702495) has the molecular formula C20H32 and a molecular weight of 272.48 g/mol. Its IUPAC name is 3,7,7-trimethylbicyclo[4.1.0]hept-2-ene;3,7,7-trimethylbicyclo[4.1.0]hept-3-ene.

Molecular Properties

Compound Name3,7,7-trimethylbicyclo[4.1.0]hept-2-ene;3,7,7-trimethylbicyclo[4.1.0]hept-3-ene
PubChem CID18702495
Molecular FormulaC20H32
Molecular Weight272.48 g/mol
Exact Mass272.25
IUPAC Name3,7,7-trimethylbicyclo[4.1.0]hept-2-ene;3,7,7-trimethylbicyclo[4.1.0]hept-3-ene
SMILESCC1=CC2C(CC1)C2(C)C.CC1=CCC2C(C1)C2(C)C
InChIInChI=1S/2C10H16/c2*1-7-4-5-8-9(6-7)10(8,2)3/h6,8-9H,4-5H2,1-3H3;4,8-9H,5-6H2,1-3H3
InChIKeyIATAAHQAQITUBP-UHFFFAOYSA-N
XLogP6.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.48
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,7,7-trimethylbicyclo[4.1.0]hept-2-ene;3,7,7-trimethylbicyclo[4.1.0]hept-3-ene?
The IUPAC name of 3,7,7-trimethylbicyclo[4.1.0]hept-2-ene;3,7,7-trimethylbicyclo[4.1.0]hept-3-ene (CID 18702495) is 3,7,7-trimethylbicyclo[4.1.0]hept-2-ene;3,7,7-trimethylbicyclo[4.1.0]hept-3-ene.
What is the SMILES notation for 3,7,7-trimethylbicyclo[4.1.0]hept-2-ene;3,7,7-trimethylbicyclo[4.1.0]hept-3-ene?
The canonical SMILES for 3,7,7-trimethylbicyclo[4.1.0]hept-2-ene;3,7,7-trimethylbicyclo[4.1.0]hept-3-ene is CC1=CC2C(CC1)C2(C)C.CC1=CCC2C(C1)C2(C)C.
What is the InChIKey of 3,7,7-trimethylbicyclo[4.1.0]hept-2-ene;3,7,7-trimethylbicyclo[4.1.0]hept-3-ene?
The InChIKey is IATAAHQAQITUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H16/c2*1-7-4-5-8-9(6-7)10(8,2)3/h6,8-9H,4-5H2,1-3H3;4,8-9H,5-6H2,1-3H3.
What are the key properties of 3,7,7-trimethylbicyclo[4.1.0]hept-2-ene;3,7,7-trimethylbicyclo[4.1.0]hept-3-ene?
3,7,7-trimethylbicyclo[4.1.0]hept-2-ene;3,7,7-trimethylbicyclo[4.1.0]hept-3-ene has a molecular weight of 272.48 g/mol, XLogP of 6.00, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,7-trimethylbicyclo[4.1.0]hept-2-ene;3,7,7-trimethylbicyclo[4.1.0]hept-3-ene is sourced from PubChem (CID 18702495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).