5-[(1Z)-buta-1,3-dienyl]-6-ethenyl-3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-2,4-dihydro-1,3-oxazine

C18H21NO — CID 146482585

IUPAC5-[(1Z)-buta-1,3-dienyl]-6-ethenyl-3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-2,4-dihydro-1,3-oxazine
SMILESC=C/C=C\C1=C(C=C)OCN(C(/C=C\C=C)=C/C=C)C1
InChIInChI=1S/C18H21NO/c1-5-9-12-16-14-19(15-20-18(16)8-4)17(11-7-3)13-10-6-2/h5-13H,1-4,14-15H2/b12-9-,13-10-,17-11+
InChIKeyAXLNSMUIBPOAKH-DJJHOVCISA-N
MW267.37 g/mol
LogP4.27
Rot. Bonds7

About 5-[(1Z)-buta-1,3-dienyl]-6-ethenyl-3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-2,4-dihydro-1,3-oxazine

5-[(1Z)-buta-1,3-dienyl]-6-ethenyl-3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-2,4-dihydro-1,3-oxazine (PubChem CID 146482585) has the molecular formula C18H21NO and a molecular weight of 267.37 g/mol. Its IUPAC name is 5-[(1Z)-buta-1,3-dienyl]-6-ethenyl-3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-2,4-dihydro-1,3-oxazine.

Molecular Properties

Compound Name5-[(1Z)-buta-1,3-dienyl]-6-ethenyl-3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-2,4-dihydro-1,3-oxazine
PubChem CID146482585
Molecular FormulaC18H21NO
Molecular Weight267.37 g/mol
Exact Mass267.16
IUPAC Name5-[(1Z)-buta-1,3-dienyl]-6-ethenyl-3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-2,4-dihydro-1,3-oxazine
SMILESC=C/C=C\C1=C(C=C)OCN(C(/C=C\C=C)=C/C=C)C1
InChIInChI=1S/C18H21NO/c1-5-9-12-16-14-19(15-20-18(16)8-4)17(11-7-3)13-10-6-2/h5-13H,1-4,14-15H2/b12-9-,13-10-,17-11+
InChIKeyAXLNSMUIBPOAKH-DJJHOVCISA-N
XLogP4.27
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-[(1Z)-buta-1,3-dienyl]-6-ethenyl-3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-2,4-dihydro-1,3-oxazine with MolForge

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Related Compounds

CID 129214836
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CID 138519234
CID 138519234
CID 139539796
CID 139539796
CID 142144047
CID 142144047
CID 143738313
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CID 143989148
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CID 144782762
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CID 145326241
CID 145326241

Frequently Asked Questions

What is the IUPAC name of 5-[(1Z)-buta-1,3-dienyl]-6-ethenyl-3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-2,4-dihydro-1,3-oxazine?
The IUPAC name of 5-[(1Z)-buta-1,3-dienyl]-6-ethenyl-3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-2,4-dihydro-1,3-oxazine (CID 146482585) is 5-[(1Z)-buta-1,3-dienyl]-6-ethenyl-3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-2,4-dihydro-1,3-oxazine.
What is the SMILES notation for 5-[(1Z)-buta-1,3-dienyl]-6-ethenyl-3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-2,4-dihydro-1,3-oxazine?
The canonical SMILES for 5-[(1Z)-buta-1,3-dienyl]-6-ethenyl-3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-2,4-dihydro-1,3-oxazine is C=C/C=C\C1=C(C=C)OCN(C(/C=C\C=C)=C/C=C)C1.
What is the InChIKey of 5-[(1Z)-buta-1,3-dienyl]-6-ethenyl-3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-2,4-dihydro-1,3-oxazine?
The InChIKey is AXLNSMUIBPOAKH-DJJHOVCISA-N. The full InChI is InChI=1S/C18H21NO/c1-5-9-12-16-14-19(15-20-18(16)8-4)17(11-7-3)13-10-6-2/h5-13H,1-4,14-15H2/b12-9-,13-10-,17-11+.
What are the key properties of 5-[(1Z)-buta-1,3-dienyl]-6-ethenyl-3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-2,4-dihydro-1,3-oxazine?
5-[(1Z)-buta-1,3-dienyl]-6-ethenyl-3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-2,4-dihydro-1,3-oxazine has a molecular weight of 267.37 g/mol, XLogP of 4.27, 7 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-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]-2,4-dihydro-1,3-oxazine is sourced from PubChem (CID 146482585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).