(7E,12Z)-9-methoxy-13-methyl-1-oxa-3-azacyclotetradeca-7,12-dien-2-one

C14H23NO3 — CID 144515513

IUPAC(7E,12Z)-9-methoxy-13-methyl-1-oxa-3-azacyclotetradeca-7,12-dien-2-one
SMILESCOC1/C=C/CCCNC(=O)OC/C(C)=C\CC1
InChIInChI=1S/C14H23NO3/c1-12-7-6-9-13(17-2)8-4-3-5-10-15-14(16)18-11-12/h4,7-8,13H,3,5-6,9-11H2,1-2H3,(H,15,16)/b8-4+,12-7-
InChIKeyVBEOPBGVVMYFRQ-LLZLKJDISA-N
MW253.34 g/mol
LogP2.80
Rot. Bonds1

About (7E,12Z)-9-methoxy-13-methyl-1-oxa-3-azacyclotetradeca-7,12-dien-2-one

(7E,12Z)-9-methoxy-13-methyl-1-oxa-3-azacyclotetradeca-7,12-dien-2-one (PubChem CID 144515513) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is (7E,12Z)-9-methoxy-13-methyl-1-oxa-3-azacyclotetradeca-7,12-dien-2-one.

Molecular Properties

Compound Name(7E,12Z)-9-methoxy-13-methyl-1-oxa-3-azacyclotetradeca-7,12-dien-2-one
PubChem CID144515513
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name(7E,12Z)-9-methoxy-13-methyl-1-oxa-3-azacyclotetradeca-7,12-dien-2-one
SMILESCOC1/C=C/CCCNC(=O)OC/C(C)=C\CC1
InChIInChI=1S/C14H23NO3/c1-12-7-6-9-13(17-2)8-4-3-5-10-15-14(16)18-11-12/h4,7-8,13H,3,5-6,9-11H2,1-2H3,(H,15,16)/b8-4+,12-7-
InChIKeyVBEOPBGVVMYFRQ-LLZLKJDISA-N
XLogP2.80
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.80
H-Bond Donors ≤ 51
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 (7E,12Z)-9-methoxy-13-methyl-1-oxa-3-azacyclotetradeca-7,12-dien-2-one?
The IUPAC name of (7E,12Z)-9-methoxy-13-methyl-1-oxa-3-azacyclotetradeca-7,12-dien-2-one (CID 144515513) is (7E,12Z)-9-methoxy-13-methyl-1-oxa-3-azacyclotetradeca-7,12-dien-2-one.
What is the SMILES notation for (7E,12Z)-9-methoxy-13-methyl-1-oxa-3-azacyclotetradeca-7,12-dien-2-one?
The canonical SMILES for (7E,12Z)-9-methoxy-13-methyl-1-oxa-3-azacyclotetradeca-7,12-dien-2-one is COC1/C=C/CCCNC(=O)OC/C(C)=C\CC1.
What is the InChIKey of (7E,12Z)-9-methoxy-13-methyl-1-oxa-3-azacyclotetradeca-7,12-dien-2-one?
The InChIKey is VBEOPBGVVMYFRQ-LLZLKJDISA-N. The full InChI is InChI=1S/C14H23NO3/c1-12-7-6-9-13(17-2)8-4-3-5-10-15-14(16)18-11-12/h4,7-8,13H,3,5-6,9-11H2,1-2H3,(H,15,16)/b8-4+,12-7-.
What are the key properties of (7E,12Z)-9-methoxy-13-methyl-1-oxa-3-azacyclotetradeca-7,12-dien-2-one?
(7E,12Z)-9-methoxy-13-methyl-1-oxa-3-azacyclotetradeca-7,12-dien-2-one has a molecular weight of 253.34 g/mol, XLogP of 2.80, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7E,12Z)-9-methoxy-13-methyl-1-oxa-3-azacyclotetradeca-7,12-dien-2-one is sourced from PubChem (CID 144515513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).