ethane;(3Z,5E)-6-ethylocta-1,3,5-trien-7-yne

C12H18 — CID 145005025

IUPACethane;(3Z,5E)-6-ethylocta-1,3,5-trien-7-yne
SMILESC#C/C(=C/C=C\C=C)CC.CC
InChIInChI=1S/C10H12.C2H6/c1-4-7-8-9-10(5-2)6-3;1-2/h2,4,7-9H,1,6H2,3H3;1-2H3/b8-7-,10-9-;
InChIKeyPGYOFQNLIIQWGA-CGGPWJJTSA-N
MW162.28 g/mol
LogP3.72
Rot. Bonds3

About ethane;(3Z,5E)-6-ethylocta-1,3,5-trien-7-yne

ethane;(3Z,5E)-6-ethylocta-1,3,5-trien-7-yne (PubChem CID 145005025) has the molecular formula C12H18 and a molecular weight of 162.28 g/mol. Its IUPAC name is ethane;(3Z,5E)-6-ethylocta-1,3,5-trien-7-yne.

Molecular Properties

Compound Nameethane;(3Z,5E)-6-ethylocta-1,3,5-trien-7-yne
PubChem CID145005025
Molecular FormulaC12H18
Molecular Weight162.28 g/mol
Exact Mass162.14
IUPAC Nameethane;(3Z,5E)-6-ethylocta-1,3,5-trien-7-yne
SMILESC#C/C(=C/C=C\C=C)CC.CC
InChIInChI=1S/C10H12.C2H6/c1-4-7-8-9-10(5-2)6-3;1-2/h2,4,7-9H,1,6H2,3H3;1-2H3/b8-7-,10-9-;
InChIKeyPGYOFQNLIIQWGA-CGGPWJJTSA-N
XLogP3.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.28
LogP ≤ 53.72
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

ethane;(3Z)-hexa-1,3,5-triene;propane
CID 142062128
(3Z,5Z)-3-ethylocta-3,5,7-trienenitrile
CID 130257091
but-1-ene;ethane;(3Z)-hexa-1,3,5-triene
CID 144520758
(2E,4Z)-2-methylhepta-2,4,6-trienenitrile;propane
CID 144521597
ethane;ethene;(3E)-hexa-1,3,5-triene
CID 91058254
ethane;(2E,4Z)-2-methylhepta-2,4,6-trienenitrile
CID 143068886
ethane;(3Z,5E)-5-ethynylhepta-1,3,5-triene
CID 143837264
4-ethylhepta-1,3-dien-5-yne
CID 123484500
(3Z)-hexa-1,3,5-triene;propane;prop-1-ene
CID 142406925
deca-1,3,5,7-tetraene
CID 54238998
(2E,4E)-hepta-2,4,6-trien-2-ol
CID 173388700
icosa-1,3,5,7,9,11,13,15,17-nonaene
CID 91364807

Frequently Asked Questions

What is the IUPAC name of ethane;(3Z,5E)-6-ethylocta-1,3,5-trien-7-yne?
The IUPAC name of ethane;(3Z,5E)-6-ethylocta-1,3,5-trien-7-yne (CID 145005025) is ethane;(3Z,5E)-6-ethylocta-1,3,5-trien-7-yne.
What is the SMILES notation for ethane;(3Z,5E)-6-ethylocta-1,3,5-trien-7-yne?
The canonical SMILES for ethane;(3Z,5E)-6-ethylocta-1,3,5-trien-7-yne is C#C/C(=C/C=C\C=C)CC.CC.
What is the InChIKey of ethane;(3Z,5E)-6-ethylocta-1,3,5-trien-7-yne?
The InChIKey is PGYOFQNLIIQWGA-CGGPWJJTSA-N. The full InChI is InChI=1S/C10H12.C2H6/c1-4-7-8-9-10(5-2)6-3;1-2/h2,4,7-9H,1,6H2,3H3;1-2H3/b8-7-,10-9-;.
What are the key properties of ethane;(3Z,5E)-6-ethylocta-1,3,5-trien-7-yne?
ethane;(3Z,5E)-6-ethylocta-1,3,5-trien-7-yne has a molecular weight of 162.28 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3Z,5E)-6-ethylocta-1,3,5-trien-7-yne is sourced from PubChem (CID 145005025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).