2-hepta-1,3,5-trien-2-yl-4-methylmorpholine

C12H19NO — CID 90729864

IUPAC2-hepta-1,3,5-trien-2-yl-4-methylmorpholine
SMILESC=C(C=CC=CC)C1CN(C)CCO1
InChIInChI=1S/C12H19NO/c1-4-5-6-7-11(2)12-10-13(3)8-9-14-12/h4-7,12H,2,8-10H2,1,3H3
InChIKeyGIFHEWXEOUWAFC-UHFFFAOYSA-N
MW193.29 g/mol
LogP2.01
Rot. Bonds3

About 2-hepta-1,3,5-trien-2-yl-4-methylmorpholine

2-hepta-1,3,5-trien-2-yl-4-methylmorpholine (PubChem CID 90729864) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 2-hepta-1,3,5-trien-2-yl-4-methylmorpholine.

Molecular Properties

Compound Name2-hepta-1,3,5-trien-2-yl-4-methylmorpholine
PubChem CID90729864
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name2-hepta-1,3,5-trien-2-yl-4-methylmorpholine
SMILESC=C(C=CC=CC)C1CN(C)CCO1
InChIInChI=1S/C12H19NO/c1-4-5-6-7-11(2)12-10-13(3)8-9-14-12/h4-7,12H,2,8-10H2,1,3H3
InChIKeyGIFHEWXEOUWAFC-UHFFFAOYSA-N
XLogP2.01
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 52.01
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-hepta-1,3,5-trien-2-yl-4-methylmorpholine?
The IUPAC name of 2-hepta-1,3,5-trien-2-yl-4-methylmorpholine (CID 90729864) is 2-hepta-1,3,5-trien-2-yl-4-methylmorpholine.
What is the SMILES notation for 2-hepta-1,3,5-trien-2-yl-4-methylmorpholine?
The canonical SMILES for 2-hepta-1,3,5-trien-2-yl-4-methylmorpholine is C=C(C=CC=CC)C1CN(C)CCO1.
What is the InChIKey of 2-hepta-1,3,5-trien-2-yl-4-methylmorpholine?
The InChIKey is GIFHEWXEOUWAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO/c1-4-5-6-7-11(2)12-10-13(3)8-9-14-12/h4-7,12H,2,8-10H2,1,3H3.
What are the key properties of 2-hepta-1,3,5-trien-2-yl-4-methylmorpholine?
2-hepta-1,3,5-trien-2-yl-4-methylmorpholine has a molecular weight of 193.29 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hepta-1,3,5-trien-2-yl-4-methylmorpholine is sourced from PubChem (CID 90729864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).