4-(dodecylamino)-4-oxobutaneperoxoic acid

C16H31NO4 — CID 88608291

IUPAC4-(dodecylamino)-4-oxobutaneperoxoic acid
SMILESCCCCCCCCCCCCNC(=O)CCC(=O)OO
InChIInChI=1S/C16H31NO4/c1-2-3-4-5-6-7-8-9-10-11-14-17-15(18)12-13-16(19)21-20/h20H,2-14H2,1H3,(H,17,18)
InChIKeyBKDVVYLJAHEMBV-UHFFFAOYSA-N
MW301.43 g/mol
LogP3.82
Rot. Bonds14

About 4-(dodecylamino)-4-oxobutaneperoxoic acid

4-(dodecylamino)-4-oxobutaneperoxoic acid (PubChem CID 88608291) has the molecular formula C16H31NO4 and a molecular weight of 301.43 g/mol. Its IUPAC name is 4-(dodecylamino)-4-oxobutaneperoxoic acid.

Molecular Properties

Compound Name4-(dodecylamino)-4-oxobutaneperoxoic acid
PubChem CID88608291
Molecular FormulaC16H31NO4
Molecular Weight301.43 g/mol
Exact Mass301.23
IUPAC Name4-(dodecylamino)-4-oxobutaneperoxoic acid
SMILESCCCCCCCCCCCCNC(=O)CCC(=O)OO
InChIInChI=1S/C16H31NO4/c1-2-3-4-5-6-7-8-9-10-11-14-17-15(18)12-13-16(19)21-20/h20H,2-14H2,1H3,(H,17,18)
InChIKeyBKDVVYLJAHEMBV-UHFFFAOYSA-N
XLogP3.82
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

6-(decylamino)-6-oxohexaneperoxoic acid
CID 159894455
methyl 4-(hexylamino)-4-oxobutanoate
CID 108797523
N-dodecylhexanamide
CID 3362981
N,N'-dihexadecyldecanediamide
CID 17080069
N'-heptyl-N-hexylpentanediamide
CID 154688669
N-[6-(pentadecanoylamino)hexyl]pentadecanamide
CID 102117556
N-[8-(heptanoylamino)octyl]heptanamide
CID 3252783
N-octadecyloctanamide
CID 5161729
N-tetradecylpentanamide
CID 87172595
N-[4-(heptanoylamino)butyl]heptanamide
CID 3363703
N-[8-(dodecanoylamino)octyl]dodecanamide
CID 3273664
N-tetradecyloctanamide
CID 151737522

Frequently Asked Questions

What is the IUPAC name of 4-(dodecylamino)-4-oxobutaneperoxoic acid?
The IUPAC name of 4-(dodecylamino)-4-oxobutaneperoxoic acid (CID 88608291) is 4-(dodecylamino)-4-oxobutaneperoxoic acid.
What is the SMILES notation for 4-(dodecylamino)-4-oxobutaneperoxoic acid?
The canonical SMILES for 4-(dodecylamino)-4-oxobutaneperoxoic acid is CCCCCCCCCCCCNC(=O)CCC(=O)OO.
What is the InChIKey of 4-(dodecylamino)-4-oxobutaneperoxoic acid?
The InChIKey is BKDVVYLJAHEMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO4/c1-2-3-4-5-6-7-8-9-10-11-14-17-15(18)12-13-16(19)21-20/h20H,2-14H2,1H3,(H,17,18).
What are the key properties of 4-(dodecylamino)-4-oxobutaneperoxoic acid?
4-(dodecylamino)-4-oxobutaneperoxoic acid has a molecular weight of 301.43 g/mol, XLogP of 3.82, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dodecylamino)-4-oxobutaneperoxoic acid is sourced from PubChem (CID 88608291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).