5-[(1Z)-buta-1,3-dienyl]-6-ethenyl-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,4-dihydro-1,3-oxazine

C17H21NO — CID 174181913

IUPAC5-[(1Z)-buta-1,3-dienyl]-6-ethenyl-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,4-dihydro-1,3-oxazine
SMILESC=C/C=C\C1=C(C=C)OCN(C(/C=C\C=C)=C/C)C1
InChIInChI=1S/C17H21NO/c1-5-9-11-15-13-18(14-19-17(15)8-4)16(7-3)12-10-6-2/h5-12H,1-2,4,13-14H2,3H3/b11-9-,12-10-,16-7+
InChIKeyBDIDRGFXVGKCJH-BDXUQGPISA-N
MW255.36 g/mol
LogP4.10
Rot. Bonds6

About 5-[(1Z)-buta-1,3-dienyl]-6-ethenyl-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,4-dihydro-1,3-oxazine

5-[(1Z)-buta-1,3-dienyl]-6-ethenyl-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,4-dihydro-1,3-oxazine (PubChem CID 174181913) has the molecular formula C17H21NO and a molecular weight of 255.36 g/mol. Its IUPAC name is 5-[(1Z)-buta-1,3-dienyl]-6-ethenyl-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,4-dihydro-1,3-oxazine.

Molecular Properties

Compound Name5-[(1Z)-buta-1,3-dienyl]-6-ethenyl-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,4-dihydro-1,3-oxazine
PubChem CID174181913
Molecular FormulaC17H21NO
Molecular Weight255.36 g/mol
Exact Mass255.16
IUPAC Name5-[(1Z)-buta-1,3-dienyl]-6-ethenyl-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,4-dihydro-1,3-oxazine
SMILESC=C/C=C\C1=C(C=C)OCN(C(/C=C\C=C)=C/C)C1
InChIInChI=1S/C17H21NO/c1-5-9-11-15-13-18(14-19-17(15)8-4)16(7-3)12-10-6-2/h5-12H,1-2,4,13-14H2,3H3/b11-9-,12-10-,16-7+
InChIKeyBDIDRGFXVGKCJH-BDXUQGPISA-N
XLogP4.10
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 54.10
H-Bond Donors ≤ 50
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 5-[(1Z)-buta-1,3-dienyl]-6-ethenyl-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,4-dihydro-1,3-oxazine?
The IUPAC name of 5-[(1Z)-buta-1,3-dienyl]-6-ethenyl-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,4-dihydro-1,3-oxazine (CID 174181913) is 5-[(1Z)-buta-1,3-dienyl]-6-ethenyl-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,4-dihydro-1,3-oxazine.
What is the SMILES notation for 5-[(1Z)-buta-1,3-dienyl]-6-ethenyl-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,4-dihydro-1,3-oxazine?
The canonical SMILES for 5-[(1Z)-buta-1,3-dienyl]-6-ethenyl-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,4-dihydro-1,3-oxazine is C=C/C=C\C1=C(C=C)OCN(C(/C=C\C=C)=C/C)C1.
What is the InChIKey of 5-[(1Z)-buta-1,3-dienyl]-6-ethenyl-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,4-dihydro-1,3-oxazine?
The InChIKey is BDIDRGFXVGKCJH-BDXUQGPISA-N. The full InChI is InChI=1S/C17H21NO/c1-5-9-11-15-13-18(14-19-17(15)8-4)16(7-3)12-10-6-2/h5-12H,1-2,4,13-14H2,3H3/b11-9-,12-10-,16-7+.
What are the key properties of 5-[(1Z)-buta-1,3-dienyl]-6-ethenyl-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,4-dihydro-1,3-oxazine?
5-[(1Z)-buta-1,3-dienyl]-6-ethenyl-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,4-dihydro-1,3-oxazine has a molecular weight of 255.36 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1Z)-buta-1,3-dienyl]-6-ethenyl-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,4-dihydro-1,3-oxazine is sourced from PubChem (CID 174181913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).