13-tert-butyl-13-ethyltricyclo[7.3.1.02,7]tridec-2(7)-ene

C19H32 — CID 153453271

IUPAC13-tert-butyl-13-ethyltricyclo[7.3.1.02,7]tridec-2(7)-ene
SMILESCCC1(C(C)(C)C)C2CCCC1C1=C(CCCC1)C2
InChIInChI=1S/C19H32/c1-5-19(18(2,3)4)15-10-8-12-17(19)16-11-7-6-9-14(16)13-15/h15,17H,5-13H2,1-4H3
InChIKeyVBLLPYZRCIORAX-UHFFFAOYSA-N
MW260.46 g/mol
LogP6.12
Rot. Bonds1

About 13-tert-butyl-13-ethyltricyclo[7.3.1.02,7]tridec-2(7)-ene

13-tert-butyl-13-ethyltricyclo[7.3.1.02,7]tridec-2(7)-ene (PubChem CID 153453271) has the molecular formula C19H32 and a molecular weight of 260.46 g/mol. Its IUPAC name is 13-tert-butyl-13-ethyltricyclo[7.3.1.02,7]tridec-2(7)-ene.

Molecular Properties

Compound Name13-tert-butyl-13-ethyltricyclo[7.3.1.02,7]tridec-2(7)-ene
PubChem CID153453271
Molecular FormulaC19H32
Molecular Weight260.46 g/mol
Exact Mass260.25
IUPAC Name13-tert-butyl-13-ethyltricyclo[7.3.1.02,7]tridec-2(7)-ene
SMILESCCC1(C(C)(C)C)C2CCCC1C1=C(CCCC1)C2
InChIInChI=1S/C19H32/c1-5-19(18(2,3)4)15-10-8-12-17(19)16-11-7-6-9-14(16)13-15/h15,17H,5-13H2,1-4H3
InChIKeyVBLLPYZRCIORAX-UHFFFAOYSA-N
XLogP6.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500260.46
LogP ≤ 56.12
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

6-methylbicyclo[3.1.1]hept-1(6)-ene
CID 143372667
1-(2-hydroxy-2-methylpropyl)-2,3,4,5,6,7-hexahydro-1H-inden-2-ol
CID 584088
2-tert-butyl-3,4,5,6,7,8-hexahydro-2H-thiochromene
CID 172855637
N-[butyl-(2,3,4,5,6,7-hexahydro-1H-inden-1-yl)-methylsilyl]-2-methylpropan-2-amine
CID 160555782
(1S,9R,13R)-tricyclo[7.3.1.02,7]tridec-2(7)-en-13-amine
CID 12966046
8a-ethyl-3,4,4a,5,6,7-hexahydro-2H-naphthalene-1,8-dione
CID 586685
disodium;hydride;[3-(3-methoxyspiro[dioxetane-4,13'-tricyclo[7.3.1.02,7]tridec-2(7)-ene]-3-yl)phenyl] hydrogen phosphate
CID 159375737
6-prop-2-enylbicyclo[3.2.0]hept-1(5)-ene
CID 148843377
(1R,4R,9R)-10,10-dimethyltricyclo[7.1.1.02,7]undec-2(7)-en-4-ol
CID 12729630
2-methyl-2,3,4,5,6,7-hexahydro-1-benzothiophene
CID 89228604
1-prop-2-enyl-1,2,3,4,5,6,7,8-octahydronaphthalene
CID 10773625
dicyclohexyl-[(1R,2S)-2-[(1R)-1-phosphanylethyl]-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]phosphane
CID 155135812

Frequently Asked Questions

What is the IUPAC name of 13-tert-butyl-13-ethyltricyclo[7.3.1.02,7]tridec-2(7)-ene?
The IUPAC name of 13-tert-butyl-13-ethyltricyclo[7.3.1.02,7]tridec-2(7)-ene (CID 153453271) is 13-tert-butyl-13-ethyltricyclo[7.3.1.02,7]tridec-2(7)-ene.
What is the SMILES notation for 13-tert-butyl-13-ethyltricyclo[7.3.1.02,7]tridec-2(7)-ene?
The canonical SMILES for 13-tert-butyl-13-ethyltricyclo[7.3.1.02,7]tridec-2(7)-ene is CCC1(C(C)(C)C)C2CCCC1C1=C(CCCC1)C2.
What is the InChIKey of 13-tert-butyl-13-ethyltricyclo[7.3.1.02,7]tridec-2(7)-ene?
The InChIKey is VBLLPYZRCIORAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32/c1-5-19(18(2,3)4)15-10-8-12-17(19)16-11-7-6-9-14(16)13-15/h15,17H,5-13H2,1-4H3.
What are the key properties of 13-tert-butyl-13-ethyltricyclo[7.3.1.02,7]tridec-2(7)-ene?
13-tert-butyl-13-ethyltricyclo[7.3.1.02,7]tridec-2(7)-ene has a molecular weight of 260.46 g/mol, XLogP of 6.12, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 13-tert-butyl-13-ethyltricyclo[7.3.1.02,7]tridec-2(7)-ene is sourced from PubChem (CID 153453271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).