(2E,4E)-hexa-2,4-dienoic acid;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine

C15H24N2O2 — CID 6454730

IUPAC(2E,4E)-hexa-2,4-dienoic acid;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine
SMILESC/C=C/C=C/C(=O)O.C1CCC2=NCCCN2CC1
InChIInChI=1S/C9H16N2.C6H8O2/c1-2-5-9-10-6-4-8-11(9)7-3-1;1-2-3-4-5-6(7)8/h1-8H2;2-5H,1H3,(H,7,8)/b;3-2+,5-4+
InChIKeyODZWTGAARUEJNG-PLKIVWSFSA-N
MW264.37 g/mol
LogP2.87
Rot. Bonds2

About (2E,4E)-hexa-2,4-dienoic acid;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine

(2E,4E)-hexa-2,4-dienoic acid;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine (PubChem CID 6454730) has the molecular formula C15H24N2O2 and a molecular weight of 264.37 g/mol. Its IUPAC name is (2E,4E)-hexa-2,4-dienoic acid;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine.

Molecular Properties

Compound Name(2E,4E)-hexa-2,4-dienoic acid;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine
PubChem CID6454730
Molecular FormulaC15H24N2O2
Molecular Weight264.37 g/mol
Exact Mass264.18
IUPAC Name(2E,4E)-hexa-2,4-dienoic acid;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine
SMILESC/C=C/C=C/C(=O)O.C1CCC2=NCCCN2CC1
InChIInChI=1S/C9H16N2.C6H8O2/c1-2-5-9-10-6-4-8-11(9)7-3-1;1-2-3-4-5-6(7)8/h1-8H2;2-5H,1H3,(H,7,8)/b;3-2+,5-4+
InChIKeyODZWTGAARUEJNG-PLKIVWSFSA-N
XLogP2.87
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-hexa-2,4-dienoic acid;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine?
The IUPAC name of (2E,4E)-hexa-2,4-dienoic acid;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine (CID 6454730) is (2E,4E)-hexa-2,4-dienoic acid;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine.
What is the SMILES notation for (2E,4E)-hexa-2,4-dienoic acid;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine?
The canonical SMILES for (2E,4E)-hexa-2,4-dienoic acid;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine is C/C=C/C=C/C(=O)O.C1CCC2=NCCCN2CC1.
What is the InChIKey of (2E,4E)-hexa-2,4-dienoic acid;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine?
The InChIKey is ODZWTGAARUEJNG-PLKIVWSFSA-N. The full InChI is InChI=1S/C9H16N2.C6H8O2/c1-2-5-9-10-6-4-8-11(9)7-3-1;1-2-3-4-5-6(7)8/h1-8H2;2-5H,1H3,(H,7,8)/b;3-2+,5-4+.
What are the key properties of (2E,4E)-hexa-2,4-dienoic acid;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine?
(2E,4E)-hexa-2,4-dienoic acid;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine has a molecular weight of 264.37 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-hexa-2,4-dienoic acid;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine is sourced from PubChem (CID 6454730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).