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

C13H26 — CID 142061349

IUPACethane;(3Z)-3-ethylhexa-1,3,5-triene;propane
SMILESC=C/C=C(\C=C)CC.CC.CCC
InChIInChI=1S/C8H12.C3H8.C2H6/c1-4-7-8(5-2)6-3;1-3-2;1-2/h4-5,7H,1-2,6H2,3H3;3H2,1-2H3;1-2H3/b8-7+;;
InChIKeyXIWQHINIEUUZSU-MIIBGCIDSA-N
MW182.35 g/mol
LogP5.14
Rot. Bonds3

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

ethane;(3Z)-3-ethylhexa-1,3,5-triene;propane (PubChem CID 142061349) has the molecular formula C13H26 and a molecular weight of 182.35 g/mol. Its IUPAC name is ethane;(3Z)-3-ethylhexa-1,3,5-triene;propane.

Molecular Properties

Compound Nameethane;(3Z)-3-ethylhexa-1,3,5-triene;propane
PubChem CID142061349
Molecular FormulaC13H26
Molecular Weight182.35 g/mol
Exact Mass182.20
IUPAC Nameethane;(3Z)-3-ethylhexa-1,3,5-triene;propane
SMILESC=C/C=C(\C=C)CC.CC.CCC
InChIInChI=1S/C8H12.C3H8.C2H6/c1-4-7-8(5-2)6-3;1-3-2;1-2/h4-5,7H,1-2,6H2,3H3;3H2,1-2H3;1-2H3/b8-7+;;
InChIKeyXIWQHINIEUUZSU-MIIBGCIDSA-N
XLogP5.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500182.35
LogP ≤ 55.14
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;methane
CID 143457916
(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;[(2Z)-2-ethenylpenta-2,4-dienyl]benzene;propane
CID 143940150
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

Frequently Asked Questions

What is the IUPAC name of ethane;(3Z)-3-ethylhexa-1,3,5-triene;propane?
The IUPAC name of ethane;(3Z)-3-ethylhexa-1,3,5-triene;propane (CID 142061349) is ethane;(3Z)-3-ethylhexa-1,3,5-triene;propane.
What is the SMILES notation for ethane;(3Z)-3-ethylhexa-1,3,5-triene;propane?
The canonical SMILES for ethane;(3Z)-3-ethylhexa-1,3,5-triene;propane is C=C/C=C(\C=C)CC.CC.CCC.
What is the InChIKey of ethane;(3Z)-3-ethylhexa-1,3,5-triene;propane?
The InChIKey is XIWQHINIEUUZSU-MIIBGCIDSA-N. The full InChI is InChI=1S/C8H12.C3H8.C2H6/c1-4-7-8(5-2)6-3;1-3-2;1-2/h4-5,7H,1-2,6H2,3H3;3H2,1-2H3;1-2H3/b8-7+;;.
What are the key properties of ethane;(3Z)-3-ethylhexa-1,3,5-triene;propane?
ethane;(3Z)-3-ethylhexa-1,3,5-triene;propane has a molecular weight of 182.35 g/mol, XLogP of 5.14, 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;propane is sourced from PubChem (CID 142061349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).