1-[(7E,12Z)-9-methoxy-13-methyl-1-oxa-5-azacyclotetradeca-7,12-dien-5-yl]ethanone

C16H27NO3 — CID 144515554

IUPAC1-[(7E,12Z)-9-methoxy-13-methyl-1-oxa-5-azacyclotetradeca-7,12-dien-5-yl]ethanone
SMILESCOC1/C=C/CN(C(C)=O)CCCOC/C(C)=C\CC1
InChIInChI=1S/C16H27NO3/c1-14-7-4-8-16(19-3)9-5-10-17(15(2)18)11-6-12-20-13-14/h5,7,9,16H,4,6,8,10-13H2,1-3H3/b9-5+,14-7-
InChIKeyOZWUEQCMVBMSKU-NLXGQYKLSA-N
MW281.40 g/mol
LogP2.55
Rot. Bonds1

About 1-[(7E,12Z)-9-methoxy-13-methyl-1-oxa-5-azacyclotetradeca-7,12-dien-5-yl]ethanone

1-[(7E,12Z)-9-methoxy-13-methyl-1-oxa-5-azacyclotetradeca-7,12-dien-5-yl]ethanone (PubChem CID 144515554) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 1-[(7E,12Z)-9-methoxy-13-methyl-1-oxa-5-azacyclotetradeca-7,12-dien-5-yl]ethanone.

Molecular Properties

Compound Name1-[(7E,12Z)-9-methoxy-13-methyl-1-oxa-5-azacyclotetradeca-7,12-dien-5-yl]ethanone
PubChem CID144515554
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name1-[(7E,12Z)-9-methoxy-13-methyl-1-oxa-5-azacyclotetradeca-7,12-dien-5-yl]ethanone
SMILESCOC1/C=C/CN(C(C)=O)CCCOC/C(C)=C\CC1
InChIInChI=1S/C16H27NO3/c1-14-7-4-8-16(19-3)9-5-10-17(15(2)18)11-6-12-20-13-14/h5,7,9,16H,4,6,8,10-13H2,1-3H3/b9-5+,14-7-
InChIKeyOZWUEQCMVBMSKU-NLXGQYKLSA-N
XLogP2.55
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(7E,12Z)-9-methoxy-13-methyl-1-oxa-5-azacyclotetradeca-7,12-dien-5-yl]ethanone with MolForge

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Related Compounds

(3E)-N,N-diethyl-4-tetrahydro-2-furanyl-3-butenamide
CID 24977898
N-[(4Z)-3-cyclopentyloxyhepta-4,6-dienyl]-N-methylpropanamide
CID 89073730
N,2-dimethyl-N-(7-propan-2-yloxyhept-5-enyl)propanamide
CID 124014014
N-methyl-N-[(3Z)-2-methylidene-3-prop-2-enylideneoxan-4-yl]acetamide
CID 144219862
tert-butyl N-[3-[(2Z)-6-methoxy-2-methylocta-2,7-dienoxy]propyl]-N-prop-2-enylcarbamate
CID 144515499
tert-butyl N-[3-[(2Z)-6-methoxy-2-methylocta-2,7-dienoxy]propyl]-N-prop-2-enylcarbamate;ethane
CID 144515505
(7E,12Z)-9-methoxy-13-methyl-1-oxa-5-azacyclotetradeca-7,12-dien-4-one
CID 144515520
(7E,12Z)-9-methoxy-5,13-dimethyl-1-oxa-5-azacyclotetradeca-7,12-diene
CID 144515537
(7E,12Z)-9-methoxy-1,13-dimethyl-1-azacyclotetradeca-7,12-dien-2-one
CID 144515547
1-[(3Z,8E)-7-methoxy-3-methyl-1-azacyclotetradeca-3,8-dien-1-yl]ethanone
CID 144515558
N-[(4-methoxy-2-methylcyclohexa-1,5-dien-1-yl)methyl]-N-methylacetamide
CID 143991080
3-[(2Z)-6-methoxy-2-methylocta-2,7-dienoxy]-N-prop-2-enylpropanamide
CID 144515522

Frequently Asked Questions

What is the IUPAC name of 1-[(7E,12Z)-9-methoxy-13-methyl-1-oxa-5-azacyclotetradeca-7,12-dien-5-yl]ethanone?
The IUPAC name of 1-[(7E,12Z)-9-methoxy-13-methyl-1-oxa-5-azacyclotetradeca-7,12-dien-5-yl]ethanone (CID 144515554) is 1-[(7E,12Z)-9-methoxy-13-methyl-1-oxa-5-azacyclotetradeca-7,12-dien-5-yl]ethanone.
What is the SMILES notation for 1-[(7E,12Z)-9-methoxy-13-methyl-1-oxa-5-azacyclotetradeca-7,12-dien-5-yl]ethanone?
The canonical SMILES for 1-[(7E,12Z)-9-methoxy-13-methyl-1-oxa-5-azacyclotetradeca-7,12-dien-5-yl]ethanone is COC1/C=C/CN(C(C)=O)CCCOC/C(C)=C\CC1.
What is the InChIKey of 1-[(7E,12Z)-9-methoxy-13-methyl-1-oxa-5-azacyclotetradeca-7,12-dien-5-yl]ethanone?
The InChIKey is OZWUEQCMVBMSKU-NLXGQYKLSA-N. The full InChI is InChI=1S/C16H27NO3/c1-14-7-4-8-16(19-3)9-5-10-17(15(2)18)11-6-12-20-13-14/h5,7,9,16H,4,6,8,10-13H2,1-3H3/b9-5+,14-7-.
What are the key properties of 1-[(7E,12Z)-9-methoxy-13-methyl-1-oxa-5-azacyclotetradeca-7,12-dien-5-yl]ethanone?
1-[(7E,12Z)-9-methoxy-13-methyl-1-oxa-5-azacyclotetradeca-7,12-dien-5-yl]ethanone has a molecular weight of 281.40 g/mol, XLogP of 2.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7E,12Z)-9-methoxy-13-methyl-1-oxa-5-azacyclotetradeca-7,12-dien-5-yl]ethanone is sourced from PubChem (CID 144515554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).