butanamide;methyl benzoate

C12H17NO3 — CID 174540365

IUPACbutanamide;methyl benzoate
SMILESCCCC(N)=O.COC(=O)c1ccccc1
InChIInChI=1S/C8H8O2.C4H9NO/c1-10-8(9)7-5-3-2-4-6-7;1-2-3-4(5)6/h2-6H,1H3;2-3H2,1H3,(H2,5,6)
InChIKeyGLSVZLVVURJXRM-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.75
Rot. Bonds3

About butanamide;methyl benzoate

butanamide;methyl benzoate (PubChem CID 174540365) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is butanamide;methyl benzoate.

Molecular Properties

Compound Namebutanamide;methyl benzoate
PubChem CID174540365
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Namebutanamide;methyl benzoate
SMILESCCCC(N)=O.COC(=O)c1ccccc1
InChIInChI=1S/C8H8O2.C4H9NO/c1-10-8(9)7-5-3-2-4-6-7;1-2-3-4(5)6/h2-6H,1H3;2-3H2,1H3,(H2,5,6)
InChIKeyGLSVZLVVURJXRM-UHFFFAOYSA-N
XLogP1.75
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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ethane;methoxymethane;methyl benzoate
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methyl benzoate;2-methylpropan-1-ol
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methyl pyridine-4-carboxylate;pentanamide
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methyl benzoate azide
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1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butane;methyl benzoate
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(1-methoxy-1,3-dioxohexan-2-yl) benzoate
CID 102385655
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CID 138489958
ethoxy(trimethyl)silane;methyl benzoate
CID 91180329

Frequently Asked Questions

What is the IUPAC name of butanamide;methyl benzoate?
The IUPAC name of butanamide;methyl benzoate (CID 174540365) is butanamide;methyl benzoate.
What is the SMILES notation for butanamide;methyl benzoate?
The canonical SMILES for butanamide;methyl benzoate is CCCC(N)=O.COC(=O)c1ccccc1.
What is the InChIKey of butanamide;methyl benzoate?
The InChIKey is GLSVZLVVURJXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2.C4H9NO/c1-10-8(9)7-5-3-2-4-6-7;1-2-3-4(5)6/h2-6H,1H3;2-3H2,1H3,(H2,5,6).
What are the key properties of butanamide;methyl benzoate?
butanamide;methyl benzoate has a molecular weight of 223.27 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butanamide;methyl benzoate is sourced from PubChem (CID 174540365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).