3-ethylhexa-1,4-diyne

C8H10 — CID 54278701

IUPAC3-ethylhexa-1,4-diyne
SMILESC#CC(C#CC)CC
InChIInChI=1S/C8H10/c1-4-7-8(5-2)6-3/h2,8H,6H2,1,3H3
InChIKeyHJCCBDDGTDWQSM-UHFFFAOYSA-N
MW106.17 g/mol
LogP1.67
Rot. Bonds1

About 3-ethylhexa-1,4-diyne

3-ethylhexa-1,4-diyne (PubChem CID 54278701) has the molecular formula C8H10 and a molecular weight of 106.17 g/mol. Its IUPAC name is 3-ethylhexa-1,4-diyne.

Molecular Properties

Compound Name3-ethylhexa-1,4-diyne
PubChem CID54278701
Molecular FormulaC8H10
Molecular Weight106.17 g/mol
Exact Mass106.08
IUPAC Name3-ethylhexa-1,4-diyne
SMILESC#CC(C#CC)CC
InChIInChI=1S/C8H10/c1-4-7-8(5-2)6-3/h2,8H,6H2,1,3H3
InChIKeyHJCCBDDGTDWQSM-UHFFFAOYSA-N
XLogP1.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500106.17
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethylhexa-1,4-diyne?
The IUPAC name of 3-ethylhexa-1,4-diyne (CID 54278701) is 3-ethylhexa-1,4-diyne.
What is the SMILES notation for 3-ethylhexa-1,4-diyne?
The canonical SMILES for 3-ethylhexa-1,4-diyne is C#CC(C#CC)CC.
What is the InChIKey of 3-ethylhexa-1,4-diyne?
The InChIKey is HJCCBDDGTDWQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10/c1-4-7-8(5-2)6-3/h2,8H,6H2,1,3H3.
What are the key properties of 3-ethylhexa-1,4-diyne?
3-ethylhexa-1,4-diyne has a molecular weight of 106.17 g/mol, XLogP of 1.67, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylhexa-1,4-diyne is sourced from PubChem (CID 54278701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).