2-[(Z)-but-2-enyl]-6-but-3-enyl-4-[(2Z,4Z)-hepta-2,4,6-trienyl]-5-methyl-3-methylidene-1,4-oxazine

C21H29NO — CID 87277119

IUPAC2-[(Z)-but-2-enyl]-6-but-3-enyl-4-[(2Z,4Z)-hepta-2,4,6-trienyl]-5-methyl-3-methylidene-1,4-oxazine
SMILESC=C/C=C\C=C/CN1C(=C)C(C/C=C\C)OC(CCC=C)=C1C
InChIInChI=1S/C21H29NO/c1-6-9-12-13-14-17-22-18(4)20(15-10-7-2)23-21(19(22)5)16-11-8-3/h6-9,11-14,21H,1-2,5,10,15-17H2,3-4H3/b11-8-,12-9-,14-13-
InChIKeyVIDUYRMVCDMKRJ-AOFQWUNQSA-N
MW311.47 g/mol
LogP5.66
Rot. Bonds9

About 2-[(Z)-but-2-enyl]-6-but-3-enyl-4-[(2Z,4Z)-hepta-2,4,6-trienyl]-5-methyl-3-methylidene-1,4-oxazine

2-[(Z)-but-2-enyl]-6-but-3-enyl-4-[(2Z,4Z)-hepta-2,4,6-trienyl]-5-methyl-3-methylidene-1,4-oxazine (PubChem CID 87277119) has the molecular formula C21H29NO and a molecular weight of 311.47 g/mol. Its IUPAC name is 2-[(Z)-but-2-enyl]-6-but-3-enyl-4-[(2Z,4Z)-hepta-2,4,6-trienyl]-5-methyl-3-methylidene-1,4-oxazine.

Molecular Properties

Compound Name2-[(Z)-but-2-enyl]-6-but-3-enyl-4-[(2Z,4Z)-hepta-2,4,6-trienyl]-5-methyl-3-methylidene-1,4-oxazine
PubChem CID87277119
Molecular FormulaC21H29NO
Molecular Weight311.47 g/mol
Exact Mass311.22
IUPAC Name2-[(Z)-but-2-enyl]-6-but-3-enyl-4-[(2Z,4Z)-hepta-2,4,6-trienyl]-5-methyl-3-methylidene-1,4-oxazine
SMILESC=C/C=C\C=C/CN1C(=C)C(C/C=C\C)OC(CCC=C)=C1C
InChIInChI=1S/C21H29NO/c1-6-9-12-13-14-17-22-18(4)20(15-10-7-2)23-21(19(22)5)16-11-8-3/h6-9,11-14,21H,1-2,5,10,15-17H2,3-4H3/b11-8-,12-9-,14-13-
InChIKeyVIDUYRMVCDMKRJ-AOFQWUNQSA-N
XLogP5.66
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.47
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-but-2-enyl]-6-but-3-enyl-4-[(2Z,4Z)-hepta-2,4,6-trienyl]-5-methyl-3-methylidene-1,4-oxazine?
The IUPAC name of 2-[(Z)-but-2-enyl]-6-but-3-enyl-4-[(2Z,4Z)-hepta-2,4,6-trienyl]-5-methyl-3-methylidene-1,4-oxazine (CID 87277119) is 2-[(Z)-but-2-enyl]-6-but-3-enyl-4-[(2Z,4Z)-hepta-2,4,6-trienyl]-5-methyl-3-methylidene-1,4-oxazine.
What is the SMILES notation for 2-[(Z)-but-2-enyl]-6-but-3-enyl-4-[(2Z,4Z)-hepta-2,4,6-trienyl]-5-methyl-3-methylidene-1,4-oxazine?
The canonical SMILES for 2-[(Z)-but-2-enyl]-6-but-3-enyl-4-[(2Z,4Z)-hepta-2,4,6-trienyl]-5-methyl-3-methylidene-1,4-oxazine is C=C/C=C\C=C/CN1C(=C)C(C/C=C\C)OC(CCC=C)=C1C.
What is the InChIKey of 2-[(Z)-but-2-enyl]-6-but-3-enyl-4-[(2Z,4Z)-hepta-2,4,6-trienyl]-5-methyl-3-methylidene-1,4-oxazine?
The InChIKey is VIDUYRMVCDMKRJ-AOFQWUNQSA-N. The full InChI is InChI=1S/C21H29NO/c1-6-9-12-13-14-17-22-18(4)20(15-10-7-2)23-21(19(22)5)16-11-8-3/h6-9,11-14,21H,1-2,5,10,15-17H2,3-4H3/b11-8-,12-9-,14-13-.
What are the key properties of 2-[(Z)-but-2-enyl]-6-but-3-enyl-4-[(2Z,4Z)-hepta-2,4,6-trienyl]-5-methyl-3-methylidene-1,4-oxazine?
2-[(Z)-but-2-enyl]-6-but-3-enyl-4-[(2Z,4Z)-hepta-2,4,6-trienyl]-5-methyl-3-methylidene-1,4-oxazine has a molecular weight of 311.47 g/mol, XLogP of 5.66, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-but-2-enyl]-6-but-3-enyl-4-[(2Z,4Z)-hepta-2,4,6-trienyl]-5-methyl-3-methylidene-1,4-oxazine is sourced from PubChem (CID 87277119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).