ethane;1-ethyl-4-[(3Z)-hexa-1,3,5-trien-2-yl]benzene

C16H22 — CID 143259588

IUPACethane;1-ethyl-4-[(3Z)-hexa-1,3,5-trien-2-yl]benzene
SMILESC=C/C=C\C(=C)c1ccc(CC)cc1.CC
InChIInChI=1S/C14H16.C2H6/c1-4-6-7-12(3)14-10-8-13(5-2)9-11-14;1-2/h4,6-11H,1,3,5H2,2H3;1-2H3/b7-6-;
InChIKeyHPHFSWIFODONBG-NAFXZHHSSA-N
MW214.35 g/mol
LogP5.03
Rot. Bonds4

About ethane;1-ethyl-4-[(3Z)-hexa-1,3,5-trien-2-yl]benzene

ethane;1-ethyl-4-[(3Z)-hexa-1,3,5-trien-2-yl]benzene (PubChem CID 143259588) has the molecular formula C16H22 and a molecular weight of 214.35 g/mol. Its IUPAC name is ethane;1-ethyl-4-[(3Z)-hexa-1,3,5-trien-2-yl]benzene.

Molecular Properties

Compound Nameethane;1-ethyl-4-[(3Z)-hexa-1,3,5-trien-2-yl]benzene
PubChem CID143259588
Molecular FormulaC16H22
Molecular Weight214.35 g/mol
Exact Mass214.17
IUPAC Nameethane;1-ethyl-4-[(3Z)-hexa-1,3,5-trien-2-yl]benzene
SMILESC=C/C=C\C(=C)c1ccc(CC)cc1.CC
InChIInChI=1S/C14H16.C2H6/c1-4-6-7-12(3)14-10-8-13(5-2)9-11-14;1-2/h4,6-11H,1,3,5H2,2H3;1-2H3/b7-6-;
InChIKeyHPHFSWIFODONBG-NAFXZHHSSA-N
XLogP5.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500214.35
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;1-ethyl-4-[(3Z)-hexa-1,3,5-trien-2-yl]benzene?
The IUPAC name of ethane;1-ethyl-4-[(3Z)-hexa-1,3,5-trien-2-yl]benzene (CID 143259588) is ethane;1-ethyl-4-[(3Z)-hexa-1,3,5-trien-2-yl]benzene.
What is the SMILES notation for ethane;1-ethyl-4-[(3Z)-hexa-1,3,5-trien-2-yl]benzene?
The canonical SMILES for ethane;1-ethyl-4-[(3Z)-hexa-1,3,5-trien-2-yl]benzene is C=C/C=C\C(=C)c1ccc(CC)cc1.CC.
What is the InChIKey of ethane;1-ethyl-4-[(3Z)-hexa-1,3,5-trien-2-yl]benzene?
The InChIKey is HPHFSWIFODONBG-NAFXZHHSSA-N. The full InChI is InChI=1S/C14H16.C2H6/c1-4-6-7-12(3)14-10-8-13(5-2)9-11-14;1-2/h4,6-11H,1,3,5H2,2H3;1-2H3/b7-6-;.
What are the key properties of ethane;1-ethyl-4-[(3Z)-hexa-1,3,5-trien-2-yl]benzene?
ethane;1-ethyl-4-[(3Z)-hexa-1,3,5-trien-2-yl]benzene has a molecular weight of 214.35 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-ethyl-4-[(3Z)-hexa-1,3,5-trien-2-yl]benzene is sourced from PubChem (CID 143259588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).