4-(3-methoxy-5-methylcyclohepta-1,4-dien-1-yl)morpholine

C13H21NO2 — CID 170045045

IUPAC4-(3-methoxy-5-methylcyclohepta-1,4-dien-1-yl)morpholine
SMILESCOC1C=C(C)CCC(N2CCOCC2)=C1
InChIInChI=1S/C13H21NO2/c1-11-3-4-12(10-13(9-11)15-2)14-5-7-16-8-6-14/h9-10,13H,3-8H2,1-2H3
InChIKeyLERXBNRGTMNMIT-UHFFFAOYSA-N
MW223.32 g/mol
LogP1.96
Rot. Bonds2

About 4-(3-methoxy-5-methylcyclohepta-1,4-dien-1-yl)morpholine

4-(3-methoxy-5-methylcyclohepta-1,4-dien-1-yl)morpholine (PubChem CID 170045045) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 4-(3-methoxy-5-methylcyclohepta-1,4-dien-1-yl)morpholine.

Molecular Properties

Compound Name4-(3-methoxy-5-methylcyclohepta-1,4-dien-1-yl)morpholine
PubChem CID170045045
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name4-(3-methoxy-5-methylcyclohepta-1,4-dien-1-yl)morpholine
SMILESCOC1C=C(C)CCC(N2CCOCC2)=C1
InChIInChI=1S/C13H21NO2/c1-11-3-4-12(10-13(9-11)15-2)14-5-7-16-8-6-14/h9-10,13H,3-8H2,1-2H3
InChIKeyLERXBNRGTMNMIT-UHFFFAOYSA-N
XLogP1.96
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxy-5-methylcyclohepta-1,4-dien-1-yl)morpholine?
The IUPAC name of 4-(3-methoxy-5-methylcyclohepta-1,4-dien-1-yl)morpholine (CID 170045045) is 4-(3-methoxy-5-methylcyclohepta-1,4-dien-1-yl)morpholine.
What is the SMILES notation for 4-(3-methoxy-5-methylcyclohepta-1,4-dien-1-yl)morpholine?
The canonical SMILES for 4-(3-methoxy-5-methylcyclohepta-1,4-dien-1-yl)morpholine is COC1C=C(C)CCC(N2CCOCC2)=C1.
What is the InChIKey of 4-(3-methoxy-5-methylcyclohepta-1,4-dien-1-yl)morpholine?
The InChIKey is LERXBNRGTMNMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-11-3-4-12(10-13(9-11)15-2)14-5-7-16-8-6-14/h9-10,13H,3-8H2,1-2H3.
What are the key properties of 4-(3-methoxy-5-methylcyclohepta-1,4-dien-1-yl)morpholine?
4-(3-methoxy-5-methylcyclohepta-1,4-dien-1-yl)morpholine has a molecular weight of 223.32 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxy-5-methylcyclohepta-1,4-dien-1-yl)morpholine is sourced from PubChem (CID 170045045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).