N-butylacetamide;methyl 4-oxo-5-phenoxypentanoate

C18H27NO5 — CID 91033132

IUPACN-butylacetamide;methyl 4-oxo-5-phenoxypentanoate
SMILESCCCCNC(C)=O.COC(=O)CCC(=O)COc1ccccc1
InChIInChI=1S/C12H14O4.C6H13NO/c1-15-12(14)8-7-10(13)9-16-11-5-3-2-4-6-11;1-3-4-5-7-6(2)8/h2-6H,7-9H2,1H3;3-5H2,1-2H3,(H,7,8)
InChIKeyCPVCUPMPICMCNL-UHFFFAOYSA-N
MW337.42 g/mol
LogP2.51
Rot. Bonds9

About N-butylacetamide;methyl 4-oxo-5-phenoxypentanoate

N-butylacetamide;methyl 4-oxo-5-phenoxypentanoate (PubChem CID 91033132) has the molecular formula C18H27NO5 and a molecular weight of 337.42 g/mol. Its IUPAC name is N-butylacetamide;methyl 4-oxo-5-phenoxypentanoate.

Molecular Properties

Compound NameN-butylacetamide;methyl 4-oxo-5-phenoxypentanoate
PubChem CID91033132
Molecular FormulaC18H27NO5
Molecular Weight337.42 g/mol
Exact Mass337.19
IUPAC NameN-butylacetamide;methyl 4-oxo-5-phenoxypentanoate
SMILESCCCCNC(C)=O.COC(=O)CCC(=O)COc1ccccc1
InChIInChI=1S/C12H14O4.C6H13NO/c1-15-12(14)8-7-10(13)9-16-11-5-3-2-4-6-11;1-3-4-5-7-6(2)8/h2-6H,7-9H2,1H3;3-5H2,1-2H3,(H,7,8)
InChIKeyCPVCUPMPICMCNL-UHFFFAOYSA-N
XLogP2.51
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-acetamidobutyl)-2-phenoxyacetamide
CID 110358551
ethyl 4-oxo-5-phenoxypentanoate
CID 66322532
phenyl 3-acetamidopropanoate
CID 13317977
1-butyl-3-(phenoxymethyl)urea
CID 108888779
5-methoxy-1-phenoxypentan-2-one
CID 115601921
tert-butyl 5-(4-butoxyphenoxy)-4-oxopentanoate
CID 58498087
methyl 2-[4-[2-(butylamino)-2-oxoethoxy]phenyl]acetate
CID 112786526
dimethyl-octadecyl-(3-oxo-4-phenoxybutyl)azanium
CID 141454772
N-(2-acetamidoethyl)-3-phenoxypropanamide
CID 46684252
N-(8-oxononyl)-2-phenoxyacetamide
CID 157092159
acetic acid;butoxybenzene
CID 162338086
N-[4-(2-oxopentoxy)phenyl]acetamide
CID 62041871

Frequently Asked Questions

What is the IUPAC name of N-butylacetamide;methyl 4-oxo-5-phenoxypentanoate?
The IUPAC name of N-butylacetamide;methyl 4-oxo-5-phenoxypentanoate (CID 91033132) is N-butylacetamide;methyl 4-oxo-5-phenoxypentanoate.
What is the SMILES notation for N-butylacetamide;methyl 4-oxo-5-phenoxypentanoate?
The canonical SMILES for N-butylacetamide;methyl 4-oxo-5-phenoxypentanoate is CCCCNC(C)=O.COC(=O)CCC(=O)COc1ccccc1.
What is the InChIKey of N-butylacetamide;methyl 4-oxo-5-phenoxypentanoate?
The InChIKey is CPVCUPMPICMCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4.C6H13NO/c1-15-12(14)8-7-10(13)9-16-11-5-3-2-4-6-11;1-3-4-5-7-6(2)8/h2-6H,7-9H2,1H3;3-5H2,1-2H3,(H,7,8).
What are the key properties of N-butylacetamide;methyl 4-oxo-5-phenoxypentanoate?
N-butylacetamide;methyl 4-oxo-5-phenoxypentanoate has a molecular weight of 337.42 g/mol, XLogP of 2.51, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butylacetamide;methyl 4-oxo-5-phenoxypentanoate is sourced from PubChem (CID 91033132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).