methyl 8-oxo-8-(3-oxobutan-2-ylamino)octanoate

C26H46N2O8 — CID 167554716

IUPACmethyl 8-oxo-8-(3-oxobutan-2-ylamino)octanoate
SMILESCOC(=O)CCCCCCC(=O)NC(C)C(C)=O.COC(=O)CCCCCCC(=O)NC(C)C(C)=O
InChIInChI=1S/2C13H23NO4/c2*1-10(11(2)15)14-12(16)8-6-4-5-7-9-13(17)18-3/h2*10H,4-9H2,1-3H3,(H,14,16)
InChIKeyCVZLSCSSKLGYLZ-UHFFFAOYSA-N
MW514.66 g/mol
LogP3.19
Rot. Bonds18

About methyl 8-oxo-8-(3-oxobutan-2-ylamino)octanoate

methyl 8-oxo-8-(3-oxobutan-2-ylamino)octanoate (PubChem CID 167554716) has the molecular formula C26H46N2O8 and a molecular weight of 514.66 g/mol. Its IUPAC name is methyl 8-oxo-8-(3-oxobutan-2-ylamino)octanoate.

Molecular Properties

Compound Namemethyl 8-oxo-8-(3-oxobutan-2-ylamino)octanoate
PubChem CID167554716
Molecular FormulaC26H46N2O8
Molecular Weight514.66 g/mol
Exact Mass514.33
IUPAC Namemethyl 8-oxo-8-(3-oxobutan-2-ylamino)octanoate
SMILESCOC(=O)CCCCCCC(=O)NC(C)C(C)=O.COC(=O)CCCCCCC(=O)NC(C)C(C)=O
InChIInChI=1S/2C13H23NO4/c2*1-10(11(2)15)14-12(16)8-6-4-5-7-9-13(17)18-3/h2*10H,4-9H2,1-3H3,(H,14,16)
InChIKeyCVZLSCSSKLGYLZ-UHFFFAOYSA-N
XLogP3.19
TPSA144.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.66
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 4-oxo-4-(3-oxobutan-2-ylamino)butanoate
CID 167666613
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl dotriacontanedioate
CID 14325565
dimethyl tricosanedioate
CID 12632762
2-[[2-[(6-methoxy-6-oxohexanoyl)amino]acetyl]amino]propanoic acid
CID 146653603
N-ethyl-N'-(3-oxobutan-2-yl)pentanediamide
CID 155261151
(2R)-2-[[22-[[(1R)-1-carboxyethyl]amino]-22-oxodocosanoyl]amino]propanoic acid
CID 100962390
(2R)-2-[[14-[[(1R)-1-carboxyethyl]amino]-14-oxotetradecanoyl]amino]propanoic acid
CID 100962387
4-methyl-N-[(2S)-3-oxobutan-2-yl]pentanamide
CID 129136562
(9Z,11E)-N-(3-oxobutan-2-yl)octadeca-9,11-dienamide
CID 158414740
methyl 7-oxooctanoate
CID 539108
methyl 6-(2-acetamidopropanoylamino)hexanoate
CID 43404542

Frequently Asked Questions

What is the IUPAC name of methyl 8-oxo-8-(3-oxobutan-2-ylamino)octanoate?
The IUPAC name of methyl 8-oxo-8-(3-oxobutan-2-ylamino)octanoate (CID 167554716) is methyl 8-oxo-8-(3-oxobutan-2-ylamino)octanoate.
What is the SMILES notation for methyl 8-oxo-8-(3-oxobutan-2-ylamino)octanoate?
The canonical SMILES for methyl 8-oxo-8-(3-oxobutan-2-ylamino)octanoate is COC(=O)CCCCCCC(=O)NC(C)C(C)=O.COC(=O)CCCCCCC(=O)NC(C)C(C)=O.
What is the InChIKey of methyl 8-oxo-8-(3-oxobutan-2-ylamino)octanoate?
The InChIKey is CVZLSCSSKLGYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H23NO4/c2*1-10(11(2)15)14-12(16)8-6-4-5-7-9-13(17)18-3/h2*10H,4-9H2,1-3H3,(H,14,16).
What are the key properties of methyl 8-oxo-8-(3-oxobutan-2-ylamino)octanoate?
methyl 8-oxo-8-(3-oxobutan-2-ylamino)octanoate has a molecular weight of 514.66 g/mol, XLogP of 3.19, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-oxo-8-(3-oxobutan-2-ylamino)octanoate is sourced from PubChem (CID 167554716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).