bicyclo[2.2.1]hept-1-ene;4,6-dimethylhept-1-ene

C16H28 — CID 173305314

IUPACbicyclo[2.2.1]hept-1-ene;4,6-dimethylhept-1-ene
SMILESC1=C2CCC(C1)C2.C=CCC(C)CC(C)C
InChIInChI=1S/C9H18.C7H10/c1-5-6-9(4)7-8(2)3;1-2-7-4-3-6(1)5-7/h5,8-9H,1,6-7H2,2-4H3;1,7H,2-5H2
InChIKeyKKDAGUZJXGECSL-UHFFFAOYSA-N
MW220.40 g/mol
LogP5.36
Rot. Bonds4

About bicyclo[2.2.1]hept-1-ene;4,6-dimethylhept-1-ene

bicyclo[2.2.1]hept-1-ene;4,6-dimethylhept-1-ene (PubChem CID 173305314) has the molecular formula C16H28 and a molecular weight of 220.40 g/mol. Its IUPAC name is bicyclo[2.2.1]hept-1-ene;4,6-dimethylhept-1-ene.

Molecular Properties

Compound Namebicyclo[2.2.1]hept-1-ene;4,6-dimethylhept-1-ene
PubChem CID173305314
Molecular FormulaC16H28
Molecular Weight220.40 g/mol
Exact Mass220.22
IUPAC Namebicyclo[2.2.1]hept-1-ene;4,6-dimethylhept-1-ene
SMILESC1=C2CCC(C1)C2.C=CCC(C)CC(C)C
InChIInChI=1S/C9H18.C7H10/c1-5-6-9(4)7-8(2)3;1-2-7-4-3-6(1)5-7/h5,8-9H,1,6-7H2,2-4H3;1,7H,2-5H2
InChIKeyKKDAGUZJXGECSL-UHFFFAOYSA-N
XLogP5.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500220.40
LogP ≤ 55.36
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 bicyclo[2.2.1]hept-1-ene;4,6-dimethylhept-1-ene?
The IUPAC name of bicyclo[2.2.1]hept-1-ene;4,6-dimethylhept-1-ene (CID 173305314) is bicyclo[2.2.1]hept-1-ene;4,6-dimethylhept-1-ene.
What is the SMILES notation for bicyclo[2.2.1]hept-1-ene;4,6-dimethylhept-1-ene?
The canonical SMILES for bicyclo[2.2.1]hept-1-ene;4,6-dimethylhept-1-ene is C1=C2CCC(C1)C2.C=CCC(C)CC(C)C.
What is the InChIKey of bicyclo[2.2.1]hept-1-ene;4,6-dimethylhept-1-ene?
The InChIKey is KKDAGUZJXGECSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18.C7H10/c1-5-6-9(4)7-8(2)3;1-2-7-4-3-6(1)5-7/h5,8-9H,1,6-7H2,2-4H3;1,7H,2-5H2.
What are the key properties of bicyclo[2.2.1]hept-1-ene;4,6-dimethylhept-1-ene?
bicyclo[2.2.1]hept-1-ene;4,6-dimethylhept-1-ene has a molecular weight of 220.40 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.1]hept-1-ene;4,6-dimethylhept-1-ene is sourced from PubChem (CID 173305314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).