(2E)-N-heptan-2-ylhexa-2,4-dienamide

C13H23NO — CID 78841357

IUPAC(2E)-N-heptan-2-ylhexa-2,4-dienamide
SMILESCC=C/C=C/C(=O)NC(C)CCCCC
InChIInChI=1S/C13H23NO/c1-4-6-8-10-12(3)14-13(15)11-9-7-5-2/h5,7,9,11-12H,4,6,8,10H2,1-3H3,(H,14,15)/b7-5?,11-9+
InChIKeyGFVWGQMCRNWJRI-NYCRTDSVSA-N
MW209.33 g/mol
LogP3.20
Rot. Bonds7

About (2E)-N-heptan-2-ylhexa-2,4-dienamide

(2E)-N-heptan-2-ylhexa-2,4-dienamide (PubChem CID 78841357) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is (2E)-N-heptan-2-ylhexa-2,4-dienamide.

Molecular Properties

Compound Name(2E)-N-heptan-2-ylhexa-2,4-dienamide
PubChem CID78841357
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name(2E)-N-heptan-2-ylhexa-2,4-dienamide
SMILESCC=C/C=C/C(=O)NC(C)CCCCC
InChIInChI=1S/C13H23NO/c1-4-6-8-10-12(3)14-13(15)11-9-7-5-2/h5,7,9,11-12H,4,6,8,10H2,1-3H3,(H,14,15)/b7-5?,11-9+
InChIKeyGFVWGQMCRNWJRI-NYCRTDSVSA-N
XLogP3.20
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(Z)-N,N'-di(heptan-2-yl)but-2-enediamide
CID 87996571
N-butan-2-ylhexa-2,4-dienamide
CID 76545623
N-(4-hydroxybutan-2-yl)hexa-2,4-dienamide
CID 115283586
(Z)-4-(heptan-2-ylamino)-4-oxobut-2-enoic acid
CID 139663098
sulfane;N-tetradecan-2-ylprop-2-enamide
CID 161423391
CID 172681063
CID 172681063
(2E,4E)-hexa-2,4-dienoic acid;hexane-1,1-diol
CID 175104699
N-(4-phenylbutan-2-yl)hexa-2,4-dienamide
CID 78784970
N-octadecan-2-ylhexadecanamide
CID 87600664
N-heptan-2-yldodecanamide
CID 3484810
(E)-3-(4-aminophenyl)-N-heptan-2-ylprop-2-enamide
CID 115342931
N-(1-hydroxy-3-methylbutan-2-yl)hexa-2,4-dienamide
CID 79252380

Frequently Asked Questions

What is the IUPAC name of (2E)-N-heptan-2-ylhexa-2,4-dienamide?
The IUPAC name of (2E)-N-heptan-2-ylhexa-2,4-dienamide (CID 78841357) is (2E)-N-heptan-2-ylhexa-2,4-dienamide.
What is the SMILES notation for (2E)-N-heptan-2-ylhexa-2,4-dienamide?
The canonical SMILES for (2E)-N-heptan-2-ylhexa-2,4-dienamide is CC=C/C=C/C(=O)NC(C)CCCCC.
What is the InChIKey of (2E)-N-heptan-2-ylhexa-2,4-dienamide?
The InChIKey is GFVWGQMCRNWJRI-NYCRTDSVSA-N. The full InChI is InChI=1S/C13H23NO/c1-4-6-8-10-12(3)14-13(15)11-9-7-5-2/h5,7,9,11-12H,4,6,8,10H2,1-3H3,(H,14,15)/b7-5?,11-9+.
What are the key properties of (2E)-N-heptan-2-ylhexa-2,4-dienamide?
(2E)-N-heptan-2-ylhexa-2,4-dienamide has a molecular weight of 209.33 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-heptan-2-ylhexa-2,4-dienamide is sourced from PubChem (CID 78841357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).