3,4-diethynyl-2,5-dimethylhexa-2,4-diene

C12H14 — CID 154721570

IUPAC3,4-diethynyl-2,5-dimethylhexa-2,4-diene
SMILESC#CC(=C(C)C)C(C#C)=C(C)C
InChIInChI=1S/C12H14/c1-7-11(9(3)4)12(8-2)10(5)6/h1-2H,3-6H3
InChIKeyDMZHLOHUQBEWDP-UHFFFAOYSA-N
MW158.24 g/mol
LogP2.93
Rot. Bonds1

About 3,4-diethynyl-2,5-dimethylhexa-2,4-diene

3,4-diethynyl-2,5-dimethylhexa-2,4-diene (PubChem CID 154721570) has the molecular formula C12H14 and a molecular weight of 158.24 g/mol. Its IUPAC name is 3,4-diethynyl-2,5-dimethylhexa-2,4-diene.

Molecular Properties

Compound Name3,4-diethynyl-2,5-dimethylhexa-2,4-diene
PubChem CID154721570
Molecular FormulaC12H14
Molecular Weight158.24 g/mol
Exact Mass158.11
IUPAC Name3,4-diethynyl-2,5-dimethylhexa-2,4-diene
SMILESC#CC(=C(C)C)C(C#C)=C(C)C
InChIInChI=1S/C12H14/c1-7-11(9(3)4)12(8-2)10(5)6/h1-2H,3-6H3
InChIKeyDMZHLOHUQBEWDP-UHFFFAOYSA-N
XLogP2.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

5,6-Dimethylhept-5-en-1-yne
CID 85563048
1,2,3,4-Tetraethynylcyclobuta-1,3-diene
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3-Ethylidene-2-methyl-1-hexen-4-yne
CID 534155
(4E,6E)-4,5,6,7-tetramethyldeca-4,6-dien-2,8-diyne
CID 12461986
(5E,7E)-2,2,5,6,7,8,11,11-octamethyldodeca-5,7-dien-3,9-diyne
CID 12461987
(5Z,7Z)-2,2,5,6,7,8,11,11-octamethyldodeca-5,7-dien-3,9-diyne
CID 12461988
(Z)-4,5-dimethyloct-4-en-1,7-diyne
CID 13442495
(4E,5E)-4,5-di(ethylidene)octa-2,6-diyne
CID 91999195
Octaethynylcyclooctatetraene
CID 100965113
(3Z)-3,4,7-trimethylocta-3,5,6-trien-1-yne
CID 134977984
5,6,11,12-Tetra(propan-2-ylidene)cyclododeca-1,3,7,9-tetrayne
CID 154721066
3,12-Diethynyl-2,13-dimethyl-7,8-dimethylidene-4,11-di(propan-2-ylidene)tetradeca-2,12-dien-5,9-diyne
CID 154721471

Frequently Asked Questions

What is the IUPAC name of 3,4-diethynyl-2,5-dimethylhexa-2,4-diene?
The IUPAC name of 3,4-diethynyl-2,5-dimethylhexa-2,4-diene (CID 154721570) is 3,4-diethynyl-2,5-dimethylhexa-2,4-diene.
What is the SMILES notation for 3,4-diethynyl-2,5-dimethylhexa-2,4-diene?
The canonical SMILES for 3,4-diethynyl-2,5-dimethylhexa-2,4-diene is C#CC(=C(C)C)C(C#C)=C(C)C.
What is the InChIKey of 3,4-diethynyl-2,5-dimethylhexa-2,4-diene?
The InChIKey is DMZHLOHUQBEWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14/c1-7-11(9(3)4)12(8-2)10(5)6/h1-2H,3-6H3.
What are the key properties of 3,4-diethynyl-2,5-dimethylhexa-2,4-diene?
3,4-diethynyl-2,5-dimethylhexa-2,4-diene has a molecular weight of 158.24 g/mol, XLogP of 2.93, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethynyl-2,5-dimethylhexa-2,4-diene is sourced from PubChem (CID 154721570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).