4-(octylamino)-4-oxobutanoate

C12H22NO3- — CID 2063454

IUPAC4-(octylamino)-4-oxobutanoate
SMILESCCCCCCCCNC(=O)CCC(=O)[O-]
InChIInChI=1S/C12H23NO3/c1-2-3-4-5-6-7-10-13-11(14)8-9-12(15)16/h2-10H2,1H3,(H,13,14)(H,15,16)/p-1
InChIKeyIAKYFTBRFFARTK-UHFFFAOYSA-M
MW228.31 g/mol
LogP0.99
Rot. Bonds10

About 4-(octylamino)-4-oxobutanoate

4-(octylamino)-4-oxobutanoate (PubChem CID 2063454) has the molecular formula C12H22NO3- and a molecular weight of 228.31 g/mol. Its IUPAC name is 4-(octylamino)-4-oxobutanoate.

Molecular Properties

Compound Name4-(octylamino)-4-oxobutanoate
PubChem CID2063454
Molecular FormulaC12H22NO3-
Molecular Weight228.31 g/mol
Exact Mass228.16
IUPAC Name4-(octylamino)-4-oxobutanoate
SMILESCCCCCCCCNC(=O)CCC(=O)[O-]
InChIInChI=1S/C12H23NO3/c1-2-3-4-5-6-7-10-13-11(14)8-9-12(15)16/h2-10H2,1H3,(H,13,14)(H,15,16)/p-1
InChIKeyIAKYFTBRFFARTK-UHFFFAOYSA-M
XLogP0.99
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 50.99
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

4-(hexylamino)-4-oxobutanoate
CID 2192505
N-tetradecyloctanamide
CID 151737522
N-[6-(tricosanoylamino)hexyl]tricosanamide
CID 102117558
N-tetradecylpentanamide
CID 87172595
N-[8-(heptanoylamino)octyl]heptanamide
CID 3252783
N-octadecyloctanamide
CID 5161729
N-[4-(heptanoylamino)butyl]heptanamide
CID 3363703
N'-heptyl-N-hexylpentanediamide
CID 154688669
N-dodecylhexanamide
CID 3362981
N,N'-dihexadecyldecanediamide
CID 17080069
N-[8-(dodecanoylamino)octyl]dodecanamide
CID 3273664
N-[6-(pentadecanoylamino)hexyl]pentadecanamide
CID 102117556

Frequently Asked Questions

What is the IUPAC name of 4-(octylamino)-4-oxobutanoate?
The IUPAC name of 4-(octylamino)-4-oxobutanoate (CID 2063454) is 4-(octylamino)-4-oxobutanoate.
What is the SMILES notation for 4-(octylamino)-4-oxobutanoate?
The canonical SMILES for 4-(octylamino)-4-oxobutanoate is CCCCCCCCNC(=O)CCC(=O)[O-].
What is the InChIKey of 4-(octylamino)-4-oxobutanoate?
The InChIKey is IAKYFTBRFFARTK-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H23NO3/c1-2-3-4-5-6-7-10-13-11(14)8-9-12(15)16/h2-10H2,1H3,(H,13,14)(H,15,16)/p-1.
What are the key properties of 4-(octylamino)-4-oxobutanoate?
4-(octylamino)-4-oxobutanoate has a molecular weight of 228.31 g/mol, XLogP of 0.99, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(octylamino)-4-oxobutanoate is sourced from PubChem (CID 2063454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).