3-ethylcyclohexyne

C8H12 — CID 91334359

IUPAC3-ethylcyclohexyne
SMILESCCC1C#CCCC1
InChIInChI=1S/C8H12/c1-2-8-6-4-3-5-7-8/h8H,2-4,6H2,1H3
InChIKeyBTTCOCQDAWAAJR-UHFFFAOYSA-N
MW108.18 g/mol
LogP2.20
Rot. Bonds1

About 3-ethylcyclohexyne

3-ethylcyclohexyne (PubChem CID 91334359) has the molecular formula C8H12 and a molecular weight of 108.18 g/mol. Its IUPAC name is 3-ethylcyclohexyne.

Molecular Properties

Compound Name3-ethylcyclohexyne
PubChem CID91334359
Molecular FormulaC8H12
Molecular Weight108.18 g/mol
Exact Mass108.09
IUPAC Name3-ethylcyclohexyne
SMILESCCC1C#CCCC1
InChIInChI=1S/C8H12/c1-2-8-6-4-3-5-7-8/h8H,2-4,6H2,1H3
InChIKeyBTTCOCQDAWAAJR-UHFFFAOYSA-N
XLogP2.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.18
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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3-(2-ethoxyethoxy)cyclooctyne
CID 175788192
cyclotetradec-2-yne-1,7-dithiol
CID 175785441
3-iodocyclooctyne
CID 174879521
4,5-didehydro-2,3,3a,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulene
CID 123449003
3-cyclohexylcycloundecyne
CID 21224664
cyclooctyne;2-methylbutane
CID 167614377
chromium;bis(ethylcyclopentane)
CID 91996240
tris(ethylcyclopentane);gadolinium
CID 160752471
ethylcyclopentane;methane
CID 143390575
cyclobutane;cycloheptane;cyclooctane;cyclopentane;ethylcyclohexane
CID 159227929

Frequently Asked Questions

What is the IUPAC name of 3-ethylcyclohexyne?
The IUPAC name of 3-ethylcyclohexyne (CID 91334359) is 3-ethylcyclohexyne.
What is the SMILES notation for 3-ethylcyclohexyne?
The canonical SMILES for 3-ethylcyclohexyne is CCC1C#CCCC1.
What is the InChIKey of 3-ethylcyclohexyne?
The InChIKey is BTTCOCQDAWAAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12/c1-2-8-6-4-3-5-7-8/h8H,2-4,6H2,1H3.
What are the key properties of 3-ethylcyclohexyne?
3-ethylcyclohexyne has a molecular weight of 108.18 g/mol, XLogP of 2.20, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylcyclohexyne is sourced from PubChem (CID 91334359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).