Tricyclo[5.1.0.03,5]octane
PubChem CID
142738
Structure
Molecular Formula
Synonyms
- Tricyclo[5.1.0.03,5]octane
- 285-50-7
- UNII-XE9WZ2TLD8
- XE9WZ2TLD8
- NSC-147452
Molecular Weight
108.18 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-03-26
- Modify:2025-01-18
Chemical Structure Depiction
tricyclo[5.1.0.03,5]octane
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C8H12/c1-5-3-7-2-8(7)4-6(1)5/h5-8H,1-4H2
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
YZFVTGCKLQCIFB-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
C1C2CC2CC3C1C3
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C8H12
Computed by PubChem 2.2 (PubChem release 2021.10.14)
50695-42-6
285-50-7
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
108.18 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
2.7
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
108.093900383 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
108.093900383 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
0 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
8
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
100
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
4
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Connectivity Count
Same Parent, Connectivity Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=YZFVTGCKLQCIFB-UHFFFAOYSA-N
- ChemIDplusTricyclo(5.1.0.02,4)octane, synhttps://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0050695426Tricyclo(5.1.0.03,5)octanehttps://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0000285507ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- DTP/NCILICENSEUnless otherwise indicated, all text within NCI products is free of copyright and may be reused without our permission. Credit the National Cancer Institute as the source.https://www.cancer.gov/policies/copyright-reuseTricyclo[5.1.0.03,5]octanehttps://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=147452
- EPA DSSToxTricyclo[5.1.0.0~3,5~]octanehttps://comptox.epa.gov/dashboard/DTXSID60951185
- Springer Nature
- WikidataTricyclo[5.1.0.0~3,5~]octanehttps://www.wikidata.org/wiki/Q82929448
- PubChem
- PATENTSCOPE (WIPO)SID 393296408https://pubchem.ncbi.nlm.nih.gov/substance/393296408
CONTENTS