ethane;1-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]oxybenzene

C16H22O — CID 144940147

IUPACethane;1-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]oxybenzene
SMILESC=C/C=C(\C=C)Oc1ccc(CC)cc1.CC
InChIInChI=1S/C14H16O.C2H6/c1-4-7-13(6-3)15-14-10-8-12(5-2)9-11-14;1-2/h4,6-11H,1,3,5H2,2H3;1-2H3/b13-7+;
InChIKeyJHXTYHKIFQGNOK-FTPOTTDRSA-N
MW230.35 g/mol
LogP4.91
Rot. Bonds5

About ethane;1-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]oxybenzene

ethane;1-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]oxybenzene (PubChem CID 144940147) has the molecular formula C16H22O and a molecular weight of 230.35 g/mol. Its IUPAC name is ethane;1-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]oxybenzene.

Molecular Properties

Compound Nameethane;1-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]oxybenzene
PubChem CID144940147
Molecular FormulaC16H22O
Molecular Weight230.35 g/mol
Exact Mass230.17
IUPAC Nameethane;1-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]oxybenzene
SMILESC=C/C=C(\C=C)Oc1ccc(CC)cc1.CC
InChIInChI=1S/C14H16O.C2H6/c1-4-7-13(6-3)15-14-10-8-12(5-2)9-11-14;1-2/h4,6-11H,1,3,5H2,2H3;1-2H3/b13-7+;
InChIKeyJHXTYHKIFQGNOK-FTPOTTDRSA-N
XLogP4.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;1-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]oxybenzene?
The IUPAC name of ethane;1-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]oxybenzene (CID 144940147) is ethane;1-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]oxybenzene.
What is the SMILES notation for ethane;1-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]oxybenzene?
The canonical SMILES for ethane;1-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]oxybenzene is C=C/C=C(\C=C)Oc1ccc(CC)cc1.CC.
What is the InChIKey of ethane;1-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]oxybenzene?
The InChIKey is JHXTYHKIFQGNOK-FTPOTTDRSA-N. The full InChI is InChI=1S/C14H16O.C2H6/c1-4-7-13(6-3)15-14-10-8-12(5-2)9-11-14;1-2/h4,6-11H,1,3,5H2,2H3;1-2H3/b13-7+;.
What are the key properties of ethane;1-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]oxybenzene?
ethane;1-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]oxybenzene has a molecular weight of 230.35 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]oxybenzene is sourced from PubChem (CID 144940147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).