N-[(3E,5E)-5-hydroxyhepta-1,3,5-trien-4-yl]acetamide

C9H13NO2 — CID 143576054

IUPACN-[(3E,5E)-5-hydroxyhepta-1,3,5-trien-4-yl]acetamide
SMILESC=C/C=C(NC(C)=O)\C(O)=C/C
InChIInChI=1S/C9H13NO2/c1-4-6-8(9(12)5-2)10-7(3)11/h4-6,12H,1H2,2-3H3,(H,10,11)/b8-6+,9-5+
InChIKeyJFCXVPQIPPLVLE-RFSWUZDDSA-N
MW167.21 g/mol
LogP1.65
Rot. Bonds3

About N-[(3E,5E)-5-hydroxyhepta-1,3,5-trien-4-yl]acetamide

N-[(3E,5E)-5-hydroxyhepta-1,3,5-trien-4-yl]acetamide (PubChem CID 143576054) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is N-[(3E,5E)-5-hydroxyhepta-1,3,5-trien-4-yl]acetamide.

Molecular Properties

Compound NameN-[(3E,5E)-5-hydroxyhepta-1,3,5-trien-4-yl]acetamide
PubChem CID143576054
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC NameN-[(3E,5E)-5-hydroxyhepta-1,3,5-trien-4-yl]acetamide
SMILESC=C/C=C(NC(C)=O)\C(O)=C/C
InChIInChI=1S/C9H13NO2/c1-4-6-8(9(12)5-2)10-7(3)11/h4-6,12H,1H2,2-3H3,(H,10,11)/b8-6+,9-5+
InChIKeyJFCXVPQIPPLVLE-RFSWUZDDSA-N
XLogP1.65
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 N-[(3E,5E)-5-hydroxyhepta-1,3,5-trien-4-yl]acetamide?
The IUPAC name of N-[(3E,5E)-5-hydroxyhepta-1,3,5-trien-4-yl]acetamide (CID 143576054) is N-[(3E,5E)-5-hydroxyhepta-1,3,5-trien-4-yl]acetamide.
What is the SMILES notation for N-[(3E,5E)-5-hydroxyhepta-1,3,5-trien-4-yl]acetamide?
The canonical SMILES for N-[(3E,5E)-5-hydroxyhepta-1,3,5-trien-4-yl]acetamide is C=C/C=C(NC(C)=O)\C(O)=C/C.
What is the InChIKey of N-[(3E,5E)-5-hydroxyhepta-1,3,5-trien-4-yl]acetamide?
The InChIKey is JFCXVPQIPPLVLE-RFSWUZDDSA-N. The full InChI is InChI=1S/C9H13NO2/c1-4-6-8(9(12)5-2)10-7(3)11/h4-6,12H,1H2,2-3H3,(H,10,11)/b8-6+,9-5+.
What are the key properties of N-[(3E,5E)-5-hydroxyhepta-1,3,5-trien-4-yl]acetamide?
N-[(3E,5E)-5-hydroxyhepta-1,3,5-trien-4-yl]acetamide has a molecular weight of 167.21 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E,5E)-5-hydroxyhepta-1,3,5-trien-4-yl]acetamide is sourced from PubChem (CID 143576054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).