4-(hexylamino)-4-oxobutanoate

C10H18NO3- — CID 2192505

IUPAC4-(hexylamino)-4-oxobutanoate
SMILESCCCCCCNC(=O)CCC(=O)[O-]
InChIInChI=1S/C10H19NO3/c1-2-3-4-5-8-11-9(12)6-7-10(13)14/h2-8H2,1H3,(H,11,12)(H,13,14)/p-1
InChIKeyZRQYQCSFTIVKRT-UHFFFAOYSA-M
MW200.26 g/mol
LogP0.21
Rot. Bonds8

About 4-(hexylamino)-4-oxobutanoate

4-(hexylamino)-4-oxobutanoate (PubChem CID 2192505) has the molecular formula C10H18NO3- and a molecular weight of 200.26 g/mol. Its IUPAC name is 4-(hexylamino)-4-oxobutanoate.

Molecular Properties

Compound Name4-(hexylamino)-4-oxobutanoate
PubChem CID2192505
Molecular FormulaC10H18NO3-
Molecular Weight200.26 g/mol
Exact Mass200.13
IUPAC Name4-(hexylamino)-4-oxobutanoate
SMILESCCCCCCNC(=O)CCC(=O)[O-]
InChIInChI=1S/C10H19NO3/c1-2-3-4-5-8-11-9(12)6-7-10(13)14/h2-8H2,1H3,(H,11,12)(H,13,14)/p-1
InChIKeyZRQYQCSFTIVKRT-UHFFFAOYSA-M
XLogP0.21
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 50.21
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-(octylamino)-4-oxobutanoate
CID 2063454
N-[4-(heptanoylamino)butyl]heptanamide
CID 3363703
N-[6-(pentadecanoylamino)hexyl]pentadecanamide
CID 102117556
N'-heptyl-N-hexylpentanediamide
CID 154688669
N-dodecylhexanamide
CID 3362981
N,N'-dihexadecyldecanediamide
CID 17080069
N-[8-(dodecanoylamino)octyl]dodecanamide
CID 3273664
N-tetradecyloctanamide
CID 151737522
N-[6-(tricosanoylamino)hexyl]tricosanamide
CID 102117558
N-nonyltridecanamide
CID 154228217
N-pentylicosanamide
CID 139961886
N-tetradecylpentanamide
CID 87172595

Frequently Asked Questions

What is the IUPAC name of 4-(hexylamino)-4-oxobutanoate?
The IUPAC name of 4-(hexylamino)-4-oxobutanoate (CID 2192505) is 4-(hexylamino)-4-oxobutanoate.
What is the SMILES notation for 4-(hexylamino)-4-oxobutanoate?
The canonical SMILES for 4-(hexylamino)-4-oxobutanoate is CCCCCCNC(=O)CCC(=O)[O-].
What is the InChIKey of 4-(hexylamino)-4-oxobutanoate?
The InChIKey is ZRQYQCSFTIVKRT-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H19NO3/c1-2-3-4-5-8-11-9(12)6-7-10(13)14/h2-8H2,1H3,(H,11,12)(H,13,14)/p-1.
What are the key properties of 4-(hexylamino)-4-oxobutanoate?
4-(hexylamino)-4-oxobutanoate has a molecular weight of 200.26 g/mol, XLogP of 0.21, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hexylamino)-4-oxobutanoate is sourced from PubChem (CID 2192505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).