ethane;(3Z)-3-ethylhexa-1,3,5-triene;methane

C13H28 — CID 143457916

IUPACethane;(3Z)-3-ethylhexa-1,3,5-triene;methane
SMILESC.C=C/C=C(\C=C)CC.CC.CC
InChIInChI=1S/C8H12.2C2H6.CH4/c1-4-7-8(5-2)6-3;2*1-2;/h4-5,7H,1-2,6H2,3H3;2*1-2H3;1H4/b8-7+;;;
InChIKeyPZEDWHLNJHJIPB-SYVONOGFSA-N
MW184.37 g/mol
LogP5.38
Rot. Bonds3

About ethane;(3Z)-3-ethylhexa-1,3,5-triene;methane

ethane;(3Z)-3-ethylhexa-1,3,5-triene;methane (PubChem CID 143457916) has the molecular formula C13H28 and a molecular weight of 184.37 g/mol. Its IUPAC name is ethane;(3Z)-3-ethylhexa-1,3,5-triene;methane.

Molecular Properties

Compound Nameethane;(3Z)-3-ethylhexa-1,3,5-triene;methane
PubChem CID143457916
Molecular FormulaC13H28
Molecular Weight184.37 g/mol
Exact Mass184.22
IUPAC Nameethane;(3Z)-3-ethylhexa-1,3,5-triene;methane
SMILESC.C=C/C=C(\C=C)CC.CC.CC
InChIInChI=1S/C8H12.2C2H6.CH4/c1-4-7-8(5-2)6-3;2*1-2;/h4-5,7H,1-2,6H2,3H3;2*1-2H3;1H4/b8-7+;;;
InChIKeyPZEDWHLNJHJIPB-SYVONOGFSA-N
XLogP5.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500184.37
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

ethane;(3Z)-3-ethylhexa-1,3,5-triene;propane
CID 142061349
(3Z)-3-ethylhexa-1,3,5-triene
CID 22044475
ethane;(3Z,5Z)-6-ethenyl-4-ethylnona-1,3,5-triene
CID 143653088
ethane;ethylbenzene;(3Z)-3-ethylhexa-1,3,5-triene
CID 171543969
(2E)-2-ethylpenta-2,4-dienal
CID 88543271
(3Z,5Z)-4-ethylocta-1,3,5,7-tetraene
CID 142047079
ethane;(2E)-2-ethenylpenta-2,4-dien-1-amine;molecular hydrogen
CID 144901462
ethane;(3E)-3-(2-ethoxyethoxymethyl)hexa-1,3,5-triene
CID 154661218
(1E,3Z)-4-ethyl-1-methoxyhexa-1,3,5-triene
CID 143348268
(3E)-3-(ethoxymethyl)hexa-1,3,5-triene
CID 87413665
N-[(2E)-2-ethenylpenta-2,4-dienyl]propanamide
CID 144680343
(3E,5E,7E)-4-ethylnona-1,3,5,7-tetraene
CID 143912648

Frequently Asked Questions

What is the IUPAC name of ethane;(3Z)-3-ethylhexa-1,3,5-triene;methane?
The IUPAC name of ethane;(3Z)-3-ethylhexa-1,3,5-triene;methane (CID 143457916) is ethane;(3Z)-3-ethylhexa-1,3,5-triene;methane.
What is the SMILES notation for ethane;(3Z)-3-ethylhexa-1,3,5-triene;methane?
The canonical SMILES for ethane;(3Z)-3-ethylhexa-1,3,5-triene;methane is C.C=C/C=C(\C=C)CC.CC.CC.
What is the InChIKey of ethane;(3Z)-3-ethylhexa-1,3,5-triene;methane?
The InChIKey is PZEDWHLNJHJIPB-SYVONOGFSA-N. The full InChI is InChI=1S/C8H12.2C2H6.CH4/c1-4-7-8(5-2)6-3;2*1-2;/h4-5,7H,1-2,6H2,3H3;2*1-2H3;1H4/b8-7+;;;.
What are the key properties of ethane;(3Z)-3-ethylhexa-1,3,5-triene;methane?
ethane;(3Z)-3-ethylhexa-1,3,5-triene;methane has a molecular weight of 184.37 g/mol, XLogP of 5.38, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3Z)-3-ethylhexa-1,3,5-triene;methane is sourced from PubChem (CID 143457916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).