1-[3-acetyl-5-(methylamino)phenyl]ethanone;ethyl 10-oxodecanoate

C23H35NO5 — CID 142204487

IUPAC1-[3-acetyl-5-(methylamino)phenyl]ethanone;ethyl 10-oxodecanoate
SMILESCCOC(=O)CCCCCCCCC=O.CNc1cc(C(C)=O)cc(C(C)=O)c1
InChIInChI=1S/C12H22O3.C11H13NO2/c1-2-15-12(14)10-8-6-4-3-5-7-9-11-13;1-7(13)9-4-10(8(2)14)6-11(5-9)12-3/h11H,2-10H2,1H3;4-6,12H,1-3H3
InChIKeyHLPSMKRFWIMGSP-UHFFFAOYSA-N
MW405.54 g/mol
LogP5.00
Rot. Bonds13

About 1-[3-acetyl-5-(methylamino)phenyl]ethanone;ethyl 10-oxodecanoate

1-[3-acetyl-5-(methylamino)phenyl]ethanone;ethyl 10-oxodecanoate (PubChem CID 142204487) has the molecular formula C23H35NO5 and a molecular weight of 405.54 g/mol. Its IUPAC name is 1-[3-acetyl-5-(methylamino)phenyl]ethanone;ethyl 10-oxodecanoate.

Molecular Properties

Compound Name1-[3-acetyl-5-(methylamino)phenyl]ethanone;ethyl 10-oxodecanoate
PubChem CID142204487
Molecular FormulaC23H35NO5
Molecular Weight405.54 g/mol
Exact Mass405.25
IUPAC Name1-[3-acetyl-5-(methylamino)phenyl]ethanone;ethyl 10-oxodecanoate
SMILESCCOC(=O)CCCCCCCCC=O.CNc1cc(C(C)=O)cc(C(C)=O)c1
InChIInChI=1S/C12H22O3.C11H13NO2/c1-2-15-12(14)10-8-6-4-3-5-7-9-11-13;1-7(13)9-4-10(8(2)14)6-11(5-9)12-3/h11H,2-10H2,1H3;4-6,12H,1-3H3
InChIKeyHLPSMKRFWIMGSP-UHFFFAOYSA-N
XLogP5.00
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.54
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 20-oxoicosanoate;methanol
CID 177225570
diethyl icosanedioate
CID 5058538
ethyl butanoate;hexanal
CID 88606790
N,N'-bis(3,5-diacetylphenyl)octanediamide
CID 15541279
3-acetyl-5-(methylamino)benzamide
CID 143405915
methyl 13-oxotridecanoate
CID 10331995
methyl 10-oxodecanoate
CID 519005
N'-(3,5-diacetylphenyl)dodecanediamide
CID 67588314
N'-(3,5-diacetylphenyl)nonanediamide
CID 67588670
diethyl hexanedioate
CID 160747628
ethyl 4-(4-acetyl-2,6-dimethoxyphenoxy)butanoate
CID 86752782
ethyl (E)-11-iodoundec-10-enoate
CID 100951018

Frequently Asked Questions

What is the IUPAC name of 1-[3-acetyl-5-(methylamino)phenyl]ethanone;ethyl 10-oxodecanoate?
The IUPAC name of 1-[3-acetyl-5-(methylamino)phenyl]ethanone;ethyl 10-oxodecanoate (CID 142204487) is 1-[3-acetyl-5-(methylamino)phenyl]ethanone;ethyl 10-oxodecanoate.
What is the SMILES notation for 1-[3-acetyl-5-(methylamino)phenyl]ethanone;ethyl 10-oxodecanoate?
The canonical SMILES for 1-[3-acetyl-5-(methylamino)phenyl]ethanone;ethyl 10-oxodecanoate is CCOC(=O)CCCCCCCCC=O.CNc1cc(C(C)=O)cc(C(C)=O)c1.
What is the InChIKey of 1-[3-acetyl-5-(methylamino)phenyl]ethanone;ethyl 10-oxodecanoate?
The InChIKey is HLPSMKRFWIMGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3.C11H13NO2/c1-2-15-12(14)10-8-6-4-3-5-7-9-11-13;1-7(13)9-4-10(8(2)14)6-11(5-9)12-3/h11H,2-10H2,1H3;4-6,12H,1-3H3.
What are the key properties of 1-[3-acetyl-5-(methylamino)phenyl]ethanone;ethyl 10-oxodecanoate?
1-[3-acetyl-5-(methylamino)phenyl]ethanone;ethyl 10-oxodecanoate has a molecular weight of 405.54 g/mol, XLogP of 5.00, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-acetyl-5-(methylamino)phenyl]ethanone;ethyl 10-oxodecanoate is sourced from PubChem (CID 142204487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).