[butanoyl(formyl)amino] heptanoate

C12H21NO4 — CID 142601688

IUPAC[butanoyl(formyl)amino] heptanoate
SMILESCCCCCCC(=O)ON(C=O)C(=O)CCC
InChIInChI=1S/C12H21NO4/c1-3-5-6-7-9-12(16)17-13(10-14)11(15)8-4-2/h10H,3-9H2,1-2H3
InChIKeyJRIMFUWLDQZTKP-UHFFFAOYSA-N
MW243.30 g/mol
LogP2.20
Rot. Bonds8

About [butanoyl(formyl)amino] heptanoate

[butanoyl(formyl)amino] heptanoate (PubChem CID 142601688) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is [butanoyl(formyl)amino] heptanoate.

Molecular Properties

Compound Name[butanoyl(formyl)amino] heptanoate
PubChem CID142601688
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name[butanoyl(formyl)amino] heptanoate
SMILESCCCCCCC(=O)ON(C=O)C(=O)CCC
InChIInChI=1S/C12H21NO4/c1-3-5-6-7-9-12(16)17-13(10-14)11(15)8-4-2/h10H,3-9H2,1-2H3
InChIKeyJRIMFUWLDQZTKP-UHFFFAOYSA-N
XLogP2.20
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

[butanoyl(formyl)amino] 7-aminoheptanoate
CID 155691855
[butanoyl(formyl)amino] 5-methylhexanoate
CID 170597603
[butanoyl(formyl)amino] 2-aminoacetate
CID 142359847
formyl heptanoate
CID 57242473
dimethylamino pentadecanoate
CID 57147620
formyl docosanoate
CID 87130713
potassium;formyl dodecanoate;hydride
CID 173298306
N,N-dimethylformamide;dioctyl decanedioate
CID 174937904
ethenyl butanoate;ethenyl octadecanoate
CID 161122383
ethyl tetradecanoate
CID 89052756
butanoyl octaneperoxoate
CID 155389347
CID 87572227
CID 87572227

Frequently Asked Questions

What is the IUPAC name of [butanoyl(formyl)amino] heptanoate?
The IUPAC name of [butanoyl(formyl)amino] heptanoate (CID 142601688) is [butanoyl(formyl)amino] heptanoate.
What is the SMILES notation for [butanoyl(formyl)amino] heptanoate?
The canonical SMILES for [butanoyl(formyl)amino] heptanoate is CCCCCCC(=O)ON(C=O)C(=O)CCC.
What is the InChIKey of [butanoyl(formyl)amino] heptanoate?
The InChIKey is JRIMFUWLDQZTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-3-5-6-7-9-12(16)17-13(10-14)11(15)8-4-2/h10H,3-9H2,1-2H3.
What are the key properties of [butanoyl(formyl)amino] heptanoate?
[butanoyl(formyl)amino] heptanoate has a molecular weight of 243.30 g/mol, XLogP of 2.20, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [butanoyl(formyl)amino] heptanoate is sourced from PubChem (CID 142601688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).