3-ethylhex-3-en-1-yne

C8H12 — CID 123675218

IUPAC3-ethylhex-3-en-1-yne
SMILESC#CC(=CCC)CC
InChIInChI=1S/C8H12/c1-4-7-8(5-2)6-3/h2,7H,4,6H2,1,3H3
InChIKeyUCMCNNZZUMCOBM-UHFFFAOYSA-N
MW108.18 g/mol
LogP2.37
Rot. Bonds2

About 3-ethylhex-3-en-1-yne

3-ethylhex-3-en-1-yne (PubChem CID 123675218) has the molecular formula C8H12 and a molecular weight of 108.18 g/mol. Its IUPAC name is 3-ethylhex-3-en-1-yne.

Molecular Properties

Compound Name3-ethylhex-3-en-1-yne
PubChem CID123675218
Molecular FormulaC8H12
Molecular Weight108.18 g/mol
Exact Mass108.09
IUPAC Name3-ethylhex-3-en-1-yne
SMILESC#CC(=CCC)CC
InChIInChI=1S/C8H12/c1-4-7-8(5-2)6-3/h2,7H,4,6H2,1,3H3
InChIKeyUCMCNNZZUMCOBM-UHFFFAOYSA-N
XLogP2.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.18
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3-ethylhex-3-en-1-yne with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,7-Dimethyl-3,6-octadien-1-yne
CID 53646631
(3E)-4-Ethyl-3-nonen-5-yne
CID 5368780
3,5-Dimethylhex-3-en-1-yne
CID 6366132
(E)-Pent-1-yne-3-ene, 3-ethyl-
CID 5462864
2-Hexen-4-yne
CID 5463113
6-Methyl-5-hepten-1-yne
CID 519983
(5E)-6,10-Dimethyl-5,9-undecadien-1-yne
CID 5365876
7-Methyl-3-methyleneoct-6-en-1-yne
CID 11018920
(3Z)-3,7-Dimethyl-3,6-octadien-1-yne
CID 14496262
(5E)-8-fluoro-2,5-dimethylocta-1,5-dien-3-yne
CID 13757540
(5Z)-8-fluoro-2,5-dimethylocta-1,5-dien-3-yne
CID 134992749
(Z)-6-methyloct-5-en-1-yne
CID 10953485

Frequently Asked Questions

What is the IUPAC name of 3-ethylhex-3-en-1-yne?
The IUPAC name of 3-ethylhex-3-en-1-yne (CID 123675218) is 3-ethylhex-3-en-1-yne.
What is the SMILES notation for 3-ethylhex-3-en-1-yne?
The canonical SMILES for 3-ethylhex-3-en-1-yne is C#CC(=CCC)CC.
What is the InChIKey of 3-ethylhex-3-en-1-yne?
The InChIKey is UCMCNNZZUMCOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12/c1-4-7-8(5-2)6-3/h2,7H,4,6H2,1,3H3.
What are the key properties of 3-ethylhex-3-en-1-yne?
3-ethylhex-3-en-1-yne has a molecular weight of 108.18 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylhex-3-en-1-yne is sourced from PubChem (CID 123675218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).