Ethynylcyclohexane

C8H12 — CID 70263

IUPACethynylcyclohexane
SMILESC#CC1CCCCC1
InChIInChI=1S/C8H12/c1-2-8-6-4-3-5-7-8/h1,8H,3-7H2
InChIKeySSDZYLQUYMOSAK-UHFFFAOYSA-N
MW108.18 g/mol
LogP3.10
Rot. Bonds

About Ethynylcyclohexane

Ethynylcyclohexane (PubChem CID 70263) has the molecular formula C8H12 and a molecular weight of 108.18 g/mol. Its IUPAC name is ethynylcyclohexane.

Molecular Properties

Compound NameEthynylcyclohexane
PubChem CID70263
Molecular FormulaC8H12
Molecular Weight108.18 g/mol
Exact Mass108.09
IUPAC Nameethynylcyclohexane
SMILESC#CC1CCCCC1
InChIInChI=1S/C8H12/c1-2-8-6-4-3-5-7-8/h1,8H,3-7H2
InChIKeySSDZYLQUYMOSAK-UHFFFAOYSA-N
XLogP3.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity98

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.18
LogP ≤ 53.10
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

(Prop-2-yn-1-yl)cyclohexane
CID 87265
(But-3-yn-1-yl)cyclohexane
CID 15172911
1-Cyclohexyl-1-propyne
CID 140417
1-Ethynyl-4-methylcyclohexane
CID 5254866
4-Ethynyl-1,1-difluorocyclohexane
CID 118008773
1-Fluoroprop-2-ynylcyclohexane
CID 90995544
1-Cyclohexyl-1-pentyne
CID 548956
1-Cyclohexyl-1-butyne
CID 11320961
1,2-Di(prop-2-ynyl)cyclohexane
CID 556396
Hept-1-ynylcyclohexane
CID 10888498
Lithium ethynylcyclohexane
CID 11126214
Oct-1-ynylcyclohexane
CID 11127116

Frequently Asked Questions

What is the IUPAC name of Ethynylcyclohexane?
The IUPAC name of Ethynylcyclohexane (CID 70263) is ethynylcyclohexane.
What is the SMILES notation for Ethynylcyclohexane?
The canonical SMILES for Ethynylcyclohexane is C#CC1CCCCC1.
What is the InChIKey of Ethynylcyclohexane?
The InChIKey is SSDZYLQUYMOSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12/c1-2-8-6-4-3-5-7-8/h1,8H,3-7H2.
What are the key properties of Ethynylcyclohexane?
Ethynylcyclohexane has a molecular weight of 108.18 g/mol, XLogP of 3.10, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for Ethynylcyclohexane is sourced from PubChem (CID 70263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).