(4E,5E)-4,5-di(ethylidene)octa-2,6-diyne

C12H14 — CID 91999195

IUPAC(4E,5E)-4,5-di(ethylidene)octa-2,6-diyne
SMILESCC#CC(=C\C)/C(C#CC)=C/C
InChIInChI=1S/C12H14/c1-5-9-11(7-3)12(8-4)10-6-2/h7-8H,1-4H3/b11-7+,12-8+
InChIKeyDLCOALBJQHQANI-MKICQXMISA-N
MW158.24 g/mol
LogP2.93
Rot. Bonds1

About (4E,5E)-4,5-di(ethylidene)octa-2,6-diyne

(4E,5E)-4,5-di(ethylidene)octa-2,6-diyne (PubChem CID 91999195) has the molecular formula C12H14 and a molecular weight of 158.24 g/mol. Its IUPAC name is (4E,5E)-4,5-di(ethylidene)octa-2,6-diyne.

Molecular Properties

Compound Name(4E,5E)-4,5-di(ethylidene)octa-2,6-diyne
PubChem CID91999195
Molecular FormulaC12H14
Molecular Weight158.24 g/mol
Exact Mass158.11
IUPAC Name(4E,5E)-4,5-di(ethylidene)octa-2,6-diyne
SMILESCC#CC(=C\C)/C(C#CC)=C/C
InChIInChI=1S/C12H14/c1-5-9-11(7-3)12(8-4)10-6-2/h7-8H,1-4H3/b11-7+,12-8+
InChIKeyDLCOALBJQHQANI-MKICQXMISA-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

2,4-Hexadiene, 3,4-dimethyl-, (E,Z)-
CID 5368977
(E,E)-2,4-Hexadiene, 3,4-dimethyl-
CID 5462959
(E)-2,4-Hexadiene, 2,4-dimethyl-
CID 5463557
3,7-Dimethyl-3,6-octadien-1-yne
CID 53646631
(3E)-4-Ethyl-3-nonen-5-yne
CID 5368780
1,2,3,4-Tetramethyl-butadien
CID 137590
2,4-Hexadiene, 3,4-dimethyl-, (Z,Z)-
CID 5368954
(Z)-2,4-Hexadiene, 2,4-dimethyl-
CID 5463556
(3Z)-3,7-Dimethyl-3,6-octadien-1-yne
CID 14496262
3,4-Diethynyl-2,5-dimethylhexa-2,4-diene
CID 154721570
4-Ethylnon-3-en-5-yne
CID 564545
2,4-Dimethylhexadiene
CID 53825278

Frequently Asked Questions

What is the IUPAC name of (4E,5E)-4,5-di(ethylidene)octa-2,6-diyne?
The IUPAC name of (4E,5E)-4,5-di(ethylidene)octa-2,6-diyne (CID 91999195) is (4E,5E)-4,5-di(ethylidene)octa-2,6-diyne.
What is the SMILES notation for (4E,5E)-4,5-di(ethylidene)octa-2,6-diyne?
The canonical SMILES for (4E,5E)-4,5-di(ethylidene)octa-2,6-diyne is CC#CC(=C\C)/C(C#CC)=C/C.
What is the InChIKey of (4E,5E)-4,5-di(ethylidene)octa-2,6-diyne?
The InChIKey is DLCOALBJQHQANI-MKICQXMISA-N. The full InChI is InChI=1S/C12H14/c1-5-9-11(7-3)12(8-4)10-6-2/h7-8H,1-4H3/b11-7+,12-8+.
What are the key properties of (4E,5E)-4,5-di(ethylidene)octa-2,6-diyne?
(4E,5E)-4,5-di(ethylidene)octa-2,6-diyne 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 (4E,5E)-4,5-di(ethylidene)octa-2,6-diyne is sourced from PubChem (CID 91999195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).