2-methyl-3-[(3E,5Z)-octa-3,5,7-trien-4-yl]oxazine

C13H17NO — CID 155027621

IUPAC2-methyl-3-[(3E,5Z)-octa-3,5,7-trien-4-yl]oxazine
SMILESC=C/C=C\C(=C/CC)C1=CC=CON1C
InChIInChI=1S/C13H17NO/c1-4-6-9-12(8-5-2)13-10-7-11-15-14(13)3/h4,6-11H,1,5H2,2-3H3/b9-6-,12-8+
InChIKeyODIAKRYBZXINEX-QYPWSSHISA-N
MW203.28 g/mol
LogP3.34
Rot. Bonds4

About 2-methyl-3-[(3E,5Z)-octa-3,5,7-trien-4-yl]oxazine

2-methyl-3-[(3E,5Z)-octa-3,5,7-trien-4-yl]oxazine (PubChem CID 155027621) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is 2-methyl-3-[(3E,5Z)-octa-3,5,7-trien-4-yl]oxazine.

Molecular Properties

Compound Name2-methyl-3-[(3E,5Z)-octa-3,5,7-trien-4-yl]oxazine
PubChem CID155027621
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name2-methyl-3-[(3E,5Z)-octa-3,5,7-trien-4-yl]oxazine
SMILESC=C/C=C\C(=C/CC)C1=CC=CON1C
InChIInChI=1S/C13H17NO/c1-4-6-9-12(8-5-2)13-10-7-11-15-14(13)3/h4,6-11H,1,5H2,2-3H3/b9-6-,12-8+
InChIKeyODIAKRYBZXINEX-QYPWSSHISA-N
XLogP3.34
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 53.34
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 2-methyl-3-[(3E,5Z)-octa-3,5,7-trien-4-yl]oxazine?
The IUPAC name of 2-methyl-3-[(3E,5Z)-octa-3,5,7-trien-4-yl]oxazine (CID 155027621) is 2-methyl-3-[(3E,5Z)-octa-3,5,7-trien-4-yl]oxazine.
What is the SMILES notation for 2-methyl-3-[(3E,5Z)-octa-3,5,7-trien-4-yl]oxazine?
The canonical SMILES for 2-methyl-3-[(3E,5Z)-octa-3,5,7-trien-4-yl]oxazine is C=C/C=C\C(=C/CC)C1=CC=CON1C.
What is the InChIKey of 2-methyl-3-[(3E,5Z)-octa-3,5,7-trien-4-yl]oxazine?
The InChIKey is ODIAKRYBZXINEX-QYPWSSHISA-N. The full InChI is InChI=1S/C13H17NO/c1-4-6-9-12(8-5-2)13-10-7-11-15-14(13)3/h4,6-11H,1,5H2,2-3H3/b9-6-,12-8+.
What are the key properties of 2-methyl-3-[(3E,5Z)-octa-3,5,7-trien-4-yl]oxazine?
2-methyl-3-[(3E,5Z)-octa-3,5,7-trien-4-yl]oxazine has a molecular weight of 203.28 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(3E,5Z)-octa-3,5,7-trien-4-yl]oxazine is sourced from PubChem (CID 155027621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).