benzene;methanol;N-(3-oxobutan-2-yl)propanamide

C21H33NO4 — CID 90765052

IUPACbenzene;methanol;N-(3-oxobutan-2-yl)propanamide
SMILESCCC(=O)NC(C)C(C)=O.CO.CO.c1ccccc1.c1ccccc1
InChIInChI=1S/C7H13NO2.2C6H6.2CH4O/c1-4-7(10)8-5(2)6(3)9;2*1-2-4-6-5-3-1;2*1-2/h5H,4H2,1-3H3,(H,8,10);2*1-6H;2*2H,1H3
InChIKeyIMNJEPLFIXWMRC-UHFFFAOYSA-N
MW363.50 g/mol
LogP3.08
Rot. Bonds3

About benzene;methanol;N-(3-oxobutan-2-yl)propanamide

benzene;methanol;N-(3-oxobutan-2-yl)propanamide (PubChem CID 90765052) has the molecular formula C21H33NO4 and a molecular weight of 363.50 g/mol. Its IUPAC name is benzene;methanol;N-(3-oxobutan-2-yl)propanamide.

Molecular Properties

Compound Namebenzene;methanol;N-(3-oxobutan-2-yl)propanamide
PubChem CID90765052
Molecular FormulaC21H33NO4
Molecular Weight363.50 g/mol
Exact Mass363.24
IUPAC Namebenzene;methanol;N-(3-oxobutan-2-yl)propanamide
SMILESCCC(=O)NC(C)C(C)=O.CO.CO.c1ccccc1.c1ccccc1
InChIInChI=1S/C7H13NO2.2C6H6.2CH4O/c1-4-7(10)8-5(2)6(3)9;2*1-2-4-6-5-3-1;2*1-2/h5H,4H2,1-3H3,(H,8,10);2*1-6H;2*2H,1H3
InChIKeyIMNJEPLFIXWMRC-UHFFFAOYSA-N
XLogP3.08
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzene;methanol;N-(3-oxobutan-2-yl)propanamide?
The IUPAC name of benzene;methanol;N-(3-oxobutan-2-yl)propanamide (CID 90765052) is benzene;methanol;N-(3-oxobutan-2-yl)propanamide.
What is the SMILES notation for benzene;methanol;N-(3-oxobutan-2-yl)propanamide?
The canonical SMILES for benzene;methanol;N-(3-oxobutan-2-yl)propanamide is CCC(=O)NC(C)C(C)=O.CO.CO.c1ccccc1.c1ccccc1.
What is the InChIKey of benzene;methanol;N-(3-oxobutan-2-yl)propanamide?
The InChIKey is IMNJEPLFIXWMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2.2C6H6.2CH4O/c1-4-7(10)8-5(2)6(3)9;2*1-2-4-6-5-3-1;2*1-2/h5H,4H2,1-3H3,(H,8,10);2*1-6H;2*2H,1H3.
What are the key properties of benzene;methanol;N-(3-oxobutan-2-yl)propanamide?
benzene;methanol;N-(3-oxobutan-2-yl)propanamide has a molecular weight of 363.50 g/mol, XLogP of 3.08, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;methanol;N-(3-oxobutan-2-yl)propanamide is sourced from PubChem (CID 90765052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).