ethane;[methyl(4-oxobutanoyl)amino] 3,3-dimethylpentanoate

C14H27NO4 — CID 156644236

IUPACethane;[methyl(4-oxobutanoyl)amino] 3,3-dimethylpentanoate
SMILESCC.CCC(C)(C)CC(=O)ON(C)C(=O)CCC=O
InChIInChI=1S/C12H21NO4.C2H6/c1-5-12(2,3)9-11(16)17-13(4)10(15)7-6-8-14;1-2/h8H,5-7,9H2,1-4H3;1-2H3
InChIKeyBEPGWOHRRWRVAZ-UHFFFAOYSA-N
MW273.37 g/mol
LogP2.73
Rot. Bonds6

About ethane;[methyl(4-oxobutanoyl)amino] 3,3-dimethylpentanoate

ethane;[methyl(4-oxobutanoyl)amino] 3,3-dimethylpentanoate (PubChem CID 156644236) has the molecular formula C14H27NO4 and a molecular weight of 273.37 g/mol. Its IUPAC name is ethane;[methyl(4-oxobutanoyl)amino] 3,3-dimethylpentanoate.

Molecular Properties

Compound Nameethane;[methyl(4-oxobutanoyl)amino] 3,3-dimethylpentanoate
PubChem CID156644236
Molecular FormulaC14H27NO4
Molecular Weight273.37 g/mol
Exact Mass273.19
IUPAC Nameethane;[methyl(4-oxobutanoyl)amino] 3,3-dimethylpentanoate
SMILESCC.CCC(C)(C)CC(=O)ON(C)C(=O)CCC=O
InChIInChI=1S/C12H21NO4.C2H6/c1-5-12(2,3)9-11(16)17-13(4)10(15)7-6-8-14;1-2/h8H,5-7,9H2,1-4H3;1-2H3
InChIKeyBEPGWOHRRWRVAZ-UHFFFAOYSA-N
XLogP2.73
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.37
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 ethane;[methyl(4-oxobutanoyl)amino] 3,3-dimethylpentanoate?
The IUPAC name of ethane;[methyl(4-oxobutanoyl)amino] 3,3-dimethylpentanoate (CID 156644236) is ethane;[methyl(4-oxobutanoyl)amino] 3,3-dimethylpentanoate.
What is the SMILES notation for ethane;[methyl(4-oxobutanoyl)amino] 3,3-dimethylpentanoate?
The canonical SMILES for ethane;[methyl(4-oxobutanoyl)amino] 3,3-dimethylpentanoate is CC.CCC(C)(C)CC(=O)ON(C)C(=O)CCC=O.
What is the InChIKey of ethane;[methyl(4-oxobutanoyl)amino] 3,3-dimethylpentanoate?
The InChIKey is BEPGWOHRRWRVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4.C2H6/c1-5-12(2,3)9-11(16)17-13(4)10(15)7-6-8-14;1-2/h8H,5-7,9H2,1-4H3;1-2H3.
What are the key properties of ethane;[methyl(4-oxobutanoyl)amino] 3,3-dimethylpentanoate?
ethane;[methyl(4-oxobutanoyl)amino] 3,3-dimethylpentanoate has a molecular weight of 273.37 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[methyl(4-oxobutanoyl)amino] 3,3-dimethylpentanoate is sourced from PubChem (CID 156644236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).