1-[4-[(3Z,5E)-5-aminoocta-3,5,7-trien-2-yl]phenyl]ethanone

C16H19NO — CID 143404534

IUPAC1-[4-[(3Z,5E)-5-aminoocta-3,5,7-trien-2-yl]phenyl]ethanone
SMILESC=C/C=C(N)\C=C/C(C)c1ccc(C(C)=O)cc1
InChIInChI=1S/C16H19NO/c1-4-5-16(17)11-6-12(2)14-7-9-15(10-8-14)13(3)18/h4-12H,1,17H2,2-3H3/b11-6-,16-5+
InChIKeyUTOHBMKDFUOJPK-PXJWROFUSA-N
MW241.33 g/mol
LogP3.58
Rot. Bonds5

About 1-[4-[(3Z,5E)-5-aminoocta-3,5,7-trien-2-yl]phenyl]ethanone

1-[4-[(3Z,5E)-5-aminoocta-3,5,7-trien-2-yl]phenyl]ethanone (PubChem CID 143404534) has the molecular formula C16H19NO and a molecular weight of 241.33 g/mol. Its IUPAC name is 1-[4-[(3Z,5E)-5-aminoocta-3,5,7-trien-2-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(3Z,5E)-5-aminoocta-3,5,7-trien-2-yl]phenyl]ethanone
PubChem CID143404534
Molecular FormulaC16H19NO
Molecular Weight241.33 g/mol
Exact Mass241.15
IUPAC Name1-[4-[(3Z,5E)-5-aminoocta-3,5,7-trien-2-yl]phenyl]ethanone
SMILESC=C/C=C(N)\C=C/C(C)c1ccc(C(C)=O)cc1
InChIInChI=1S/C16H19NO/c1-4-5-16(17)11-6-12(2)14-7-9-15(10-8-14)13(3)18/h4-12H,1,17H2,2-3H3/b11-6-,16-5+
InChIKeyUTOHBMKDFUOJPK-PXJWROFUSA-N
XLogP3.58
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3Z,5E)-5-aminoocta-3,5,7-trien-2-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[(3Z,5E)-5-aminoocta-3,5,7-trien-2-yl]phenyl]ethanone (CID 143404534) is 1-[4-[(3Z,5E)-5-aminoocta-3,5,7-trien-2-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[(3Z,5E)-5-aminoocta-3,5,7-trien-2-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[(3Z,5E)-5-aminoocta-3,5,7-trien-2-yl]phenyl]ethanone is C=C/C=C(N)\C=C/C(C)c1ccc(C(C)=O)cc1.
What is the InChIKey of 1-[4-[(3Z,5E)-5-aminoocta-3,5,7-trien-2-yl]phenyl]ethanone?
The InChIKey is UTOHBMKDFUOJPK-PXJWROFUSA-N. The full InChI is InChI=1S/C16H19NO/c1-4-5-16(17)11-6-12(2)14-7-9-15(10-8-14)13(3)18/h4-12H,1,17H2,2-3H3/b11-6-,16-5+.
What are the key properties of 1-[4-[(3Z,5E)-5-aminoocta-3,5,7-trien-2-yl]phenyl]ethanone?
1-[4-[(3Z,5E)-5-aminoocta-3,5,7-trien-2-yl]phenyl]ethanone has a molecular weight of 241.33 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3Z,5E)-5-aminoocta-3,5,7-trien-2-yl]phenyl]ethanone is sourced from PubChem (CID 143404534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).