methyl 4-(hexylamino)-4-oxobutanoate

C11H21NO3 — CID 108797523

IUPACmethyl 4-(hexylamino)-4-oxobutanoate
SMILESCCCCCCNC(=O)CCC(=O)OC
InChIInChI=1S/C11H21NO3/c1-3-4-5-6-9-12-10(13)7-8-11(14)15-2/h3-9H2,1-2H3,(H,12,13)
InChIKeyXQMXOVOCNFMTKB-UHFFFAOYSA-N
MW215.29 g/mol
LogP1.64
Rot. Bonds8

About methyl 4-(hexylamino)-4-oxobutanoate

methyl 4-(hexylamino)-4-oxobutanoate (PubChem CID 108797523) has the molecular formula C11H21NO3 and a molecular weight of 215.29 g/mol. Its IUPAC name is methyl 4-(hexylamino)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(hexylamino)-4-oxobutanoate
PubChem CID108797523
Molecular FormulaC11H21NO3
Molecular Weight215.29 g/mol
Exact Mass215.15
IUPAC Namemethyl 4-(hexylamino)-4-oxobutanoate
SMILESCCCCCCNC(=O)CCC(=O)OC
InChIInChI=1S/C11H21NO3/c1-3-4-5-6-9-12-10(13)7-8-11(14)15-2/h3-9H2,1-2H3,(H,12,13)
InChIKeyXQMXOVOCNFMTKB-UHFFFAOYSA-N
XLogP1.64
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.29
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-(octadecanoylamino)pentanoate
CID 155660844
methyl 6-(nonanoylamino)hexanoate
CID 43423430
methyl 10-(octadecanoylamino)decanoate
CID 54073329
methyl 4-[[3-(butylamino)-3-oxopropyl]amino]-4-oxobutanoate
CID 159597212
4-(dodecylamino)-4-oxobutaneperoxoic acid
CID 88608291
methyl 4-(tridecanoylamino)butanoate
CID 101398455
methyl 4-[(4-methoxy-4-oxobutyl)amino]-4-oxobutanoate
CID 108808749
methyl 6-[[6-[[6-[[6-[(6-methoxy-6-oxohexyl)amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexanoate
CID 71625530
potassium;hydride;methyl 3-(dodecanoylamino)propanoate
CID 174895394
N-nonyltridecanamide
CID 154228217
N-hexadecylhexanamide
CID 4953738
N-[4-(heptanoylamino)butyl]heptanamide
CID 3363703

Frequently Asked Questions

What is the IUPAC name of methyl 4-(hexylamino)-4-oxobutanoate?
The IUPAC name of methyl 4-(hexylamino)-4-oxobutanoate (CID 108797523) is methyl 4-(hexylamino)-4-oxobutanoate.
What is the SMILES notation for methyl 4-(hexylamino)-4-oxobutanoate?
The canonical SMILES for methyl 4-(hexylamino)-4-oxobutanoate is CCCCCCNC(=O)CCC(=O)OC.
What is the InChIKey of methyl 4-(hexylamino)-4-oxobutanoate?
The InChIKey is XQMXOVOCNFMTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3/c1-3-4-5-6-9-12-10(13)7-8-11(14)15-2/h3-9H2,1-2H3,(H,12,13).
What are the key properties of methyl 4-(hexylamino)-4-oxobutanoate?
methyl 4-(hexylamino)-4-oxobutanoate has a molecular weight of 215.29 g/mol, XLogP of 1.64, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(hexylamino)-4-oxobutanoate is sourced from PubChem (CID 108797523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).