3-butylbicyclo[2.1.1]hex-1(5)-ene

C10H16 — CID 163677365

IUPAC3-butylbicyclo[2.1.1]hex-1(5)-ene
SMILESCCCCC1CC2=CC1C2
InChIInChI=1S/C10H16/c1-2-3-4-9-5-8-6-10(9)7-8/h6,9-10H,2-5,7H2,1H3
InChIKeyJHVNMNCLLSJBKO-UHFFFAOYSA-N
MW136.24 g/mol
LogP3.14
Rot. Bonds3

About 3-butylbicyclo[2.1.1]hex-1(5)-ene

3-butylbicyclo[2.1.1]hex-1(5)-ene (PubChem CID 163677365) has the molecular formula C10H16 and a molecular weight of 136.24 g/mol. Its IUPAC name is 3-butylbicyclo[2.1.1]hex-1(5)-ene.

Molecular Properties

Compound Name3-butylbicyclo[2.1.1]hex-1(5)-ene
PubChem CID163677365
Molecular FormulaC10H16
Molecular Weight136.24 g/mol
Exact Mass136.13
IUPAC Name3-butylbicyclo[2.1.1]hex-1(5)-ene
SMILESCCCCC1CC2=CC1C2
InChIInChI=1S/C10H16/c1-2-3-4-9-5-8-6-10(9)7-8/h6,9-10H,2-5,7H2,1H3
InChIKeyJHVNMNCLLSJBKO-UHFFFAOYSA-N
XLogP3.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.24
LogP ≤ 53.14
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

5-butyl-3-methylbicyclo[4.1.0]hept-2-ene
CID 163599427
cis-(1R,2R)-2-butylcyclopropan-1-ol
CID 14453673
cis-(1S,2S)-2-butylcyclopropan-1-ol
CID 14453674
trans-(1R,2S)-1-butyl-2-methylcyclopropane
CID 102002542
1-butyl-2-[8-(2-butylcyclopropyl)octyl]cyclopropane
CID 23590146
cis-(1S,2S)-1-butyl-2-methylcyclopropane
CID 15579941
trans-(1S,2S)-1-butyl-2-pentylcyclopropane
CID 91692463
(1R,4R)-5-butylbicyclo[2.2.1]hept-2-ene
CID 55250323
cis-(1R,2S)-1-butyl-2-ethylcyclopropane
CID 6427612
(4R,5S)-4,5-dibutyloxan-2-one
CID 101419586
4-butyl-1,3-dimethylcyclohexene;methanol
CID 20561551
1-butyl-2,3,4,5-tetramethylcyclohexane
CID 167492243

Frequently Asked Questions

What is the IUPAC name of 3-butylbicyclo[2.1.1]hex-1(5)-ene?
The IUPAC name of 3-butylbicyclo[2.1.1]hex-1(5)-ene (CID 163677365) is 3-butylbicyclo[2.1.1]hex-1(5)-ene.
What is the SMILES notation for 3-butylbicyclo[2.1.1]hex-1(5)-ene?
The canonical SMILES for 3-butylbicyclo[2.1.1]hex-1(5)-ene is CCCCC1CC2=CC1C2.
What is the InChIKey of 3-butylbicyclo[2.1.1]hex-1(5)-ene?
The InChIKey is JHVNMNCLLSJBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16/c1-2-3-4-9-5-8-6-10(9)7-8/h6,9-10H,2-5,7H2,1H3.
What are the key properties of 3-butylbicyclo[2.1.1]hex-1(5)-ene?
3-butylbicyclo[2.1.1]hex-1(5)-ene has a molecular weight of 136.24 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylbicyclo[2.1.1]hex-1(5)-ene is sourced from PubChem (CID 163677365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).