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

C18H28 — CID 171543969

IUPACethane;ethylbenzene;(3Z)-3-ethylhexa-1,3,5-triene
SMILESC=C/C=C(\C=C)CC.CC.CCc1ccccc1
InChIInChI=1S/C8H10.C8H12.C2H6/c1-2-8-6-4-3-5-7-8;1-4-7-8(5-2)6-3;1-2/h3-7H,2H2,1H3;4-5,7H,1-2,6H2,3H3;1-2H3/b;8-7+;
InChIKeyWAVDLCFVLYWVQW-BVUSFOFSSA-N
MW244.42 g/mol
LogP5.97
Rot. Bonds4

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

ethane;ethylbenzene;(3Z)-3-ethylhexa-1,3,5-triene (PubChem CID 171543969) has the molecular formula C18H28 and a molecular weight of 244.42 g/mol. Its IUPAC name is ethane;ethylbenzene;(3Z)-3-ethylhexa-1,3,5-triene.

Molecular Properties

Compound Nameethane;ethylbenzene;(3Z)-3-ethylhexa-1,3,5-triene
PubChem CID171543969
Molecular FormulaC18H28
Molecular Weight244.42 g/mol
Exact Mass244.22
IUPAC Nameethane;ethylbenzene;(3Z)-3-ethylhexa-1,3,5-triene
SMILESC=C/C=C(\C=C)CC.CC.CCc1ccccc1
InChIInChI=1S/C8H10.C8H12.C2H6/c1-2-8-6-4-3-5-7-8;1-4-7-8(5-2)6-3;1-2/h3-7H,2H2,1H3;4-5,7H,1-2,6H2,3H3;1-2H3/b;8-7+;
InChIKeyWAVDLCFVLYWVQW-BVUSFOFSSA-N
XLogP5.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500244.42
LogP ≤ 55.97
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

(2E)-2-ethenyl-N-ethylpenta-2,4-dien-1-amine;ethylbenzene
CID 164925034
ethane;[(2Z)-2-ethenylpenta-2,4-dienyl]benzene;propane
CID 143940150
ethane;[(2Z)-2-ethenylpenta-2,4-dienyl]benzene
CID 142233164
ethane;(3Z)-3-ethylhexa-1,3,5-triene;methane
CID 143457916
(3Z)-3-ethylhexa-1,3,5-triene
CID 22044475
ethane;[(2Z)-2-ethenylpenta-2,4-dienyl]benzene;(2Z,4Z)-hexa-2,4-diene
CID 145283971
ethane;ethylbenzene;methanol
CID 90833594
ethane;ethylbenzene
CID 90887003
ethane;ethylbenzene;propane
CID 91199618
ethylcyclodecapentaene
CID 90861705
ethylbenzene;1-phenylprop-2-en-1-one
CID 174476898
ethane;1-N'-[(3Z)-3-ethenylhexa-3,5-dienyl]-1-N-(2-phenylethyl)ethene-1,1-diamine
CID 142018019

Frequently Asked Questions

What is the IUPAC name of ethane;ethylbenzene;(3Z)-3-ethylhexa-1,3,5-triene?
The IUPAC name of ethane;ethylbenzene;(3Z)-3-ethylhexa-1,3,5-triene (CID 171543969) is ethane;ethylbenzene;(3Z)-3-ethylhexa-1,3,5-triene.
What is the SMILES notation for ethane;ethylbenzene;(3Z)-3-ethylhexa-1,3,5-triene?
The canonical SMILES for ethane;ethylbenzene;(3Z)-3-ethylhexa-1,3,5-triene is C=C/C=C(\C=C)CC.CC.CCc1ccccc1.
What is the InChIKey of ethane;ethylbenzene;(3Z)-3-ethylhexa-1,3,5-triene?
The InChIKey is WAVDLCFVLYWVQW-BVUSFOFSSA-N. The full InChI is InChI=1S/C8H10.C8H12.C2H6/c1-2-8-6-4-3-5-7-8;1-4-7-8(5-2)6-3;1-2/h3-7H,2H2,1H3;4-5,7H,1-2,6H2,3H3;1-2H3/b;8-7+;.
What are the key properties of ethane;ethylbenzene;(3Z)-3-ethylhexa-1,3,5-triene?
ethane;ethylbenzene;(3Z)-3-ethylhexa-1,3,5-triene has a molecular weight of 244.42 g/mol, XLogP of 5.97, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethylbenzene;(3Z)-3-ethylhexa-1,3,5-triene is sourced from PubChem (CID 171543969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).