N-butoxy-N-methyl-4-oxobutanamide

C9H17NO3 — CID 134404880

IUPACN-butoxy-N-methyl-4-oxobutanamide
SMILESCCCCON(C)C(=O)CCC=O
InChIInChI=1S/C9H17NO3/c1-3-4-8-13-10(2)9(12)6-5-7-11/h7H,3-6,8H2,1-2H3
InChIKeyYYTFTLNBJWQVOZ-UHFFFAOYSA-N
MW187.24 g/mol
LogP1.16
Rot. Bonds7

About N-butoxy-N-methyl-4-oxobutanamide

N-butoxy-N-methyl-4-oxobutanamide (PubChem CID 134404880) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is N-butoxy-N-methyl-4-oxobutanamide.

Molecular Properties

Compound NameN-butoxy-N-methyl-4-oxobutanamide
PubChem CID134404880
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC NameN-butoxy-N-methyl-4-oxobutanamide
SMILESCCCCON(C)C(=O)CCC=O
InChIInChI=1S/C9H17NO3/c1-3-4-8-13-10(2)9(12)6-5-7-11/h7H,3-6,8H2,1-2H3
InChIKeyYYTFTLNBJWQVOZ-UHFFFAOYSA-N
XLogP1.16
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butoxy-N-methyl-4-oxobutanamide?
The IUPAC name of N-butoxy-N-methyl-4-oxobutanamide (CID 134404880) is N-butoxy-N-methyl-4-oxobutanamide.
What is the SMILES notation for N-butoxy-N-methyl-4-oxobutanamide?
The canonical SMILES for N-butoxy-N-methyl-4-oxobutanamide is CCCCON(C)C(=O)CCC=O.
What is the InChIKey of N-butoxy-N-methyl-4-oxobutanamide?
The InChIKey is YYTFTLNBJWQVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-3-4-8-13-10(2)9(12)6-5-7-11/h7H,3-6,8H2,1-2H3.
What are the key properties of N-butoxy-N-methyl-4-oxobutanamide?
N-butoxy-N-methyl-4-oxobutanamide has a molecular weight of 187.24 g/mol, XLogP of 1.16, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butoxy-N-methyl-4-oxobutanamide is sourced from PubChem (CID 134404880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).