6-(decylamino)-6-oxohexaneperoxoic acid

C32H62N2O8 — CID 159894455

IUPAC6-(decylamino)-6-oxohexaneperoxoic acid
SMILESCCCCCCCCCCNC(=O)CCCCC(=O)OO.CCCCCCCCCCNC(=O)CCCCC(=O)OO
InChIInChI=1S/2C16H31NO4/c2*1-2-3-4-5-6-7-8-11-14-17-15(18)12-9-10-13-16(19)21-20/h2*20H,2-14H2,1H3,(H,17,18)
InChIKeyNVDYUVYTLJSUJF-UHFFFAOYSA-N
MW602.85 g/mol
LogP7.64
Rot. Bonds28

About 6-(decylamino)-6-oxohexaneperoxoic acid

6-(decylamino)-6-oxohexaneperoxoic acid (PubChem CID 159894455) has the molecular formula C32H62N2O8 and a molecular weight of 602.85 g/mol. Its IUPAC name is 6-(decylamino)-6-oxohexaneperoxoic acid.

Molecular Properties

Compound Name6-(decylamino)-6-oxohexaneperoxoic acid
PubChem CID159894455
Molecular FormulaC32H62N2O8
Molecular Weight602.85 g/mol
Exact Mass602.45
IUPAC Name6-(decylamino)-6-oxohexaneperoxoic acid
SMILESCCCCCCCCCCNC(=O)CCCCC(=O)OO.CCCCCCCCCCNC(=O)CCCCC(=O)OO
InChIInChI=1S/2C16H31NO4/c2*1-2-3-4-5-6-7-8-11-14-17-15(18)12-9-10-13-16(19)21-20/h2*20H,2-14H2,1H3,(H,17,18)
InChIKeyNVDYUVYTLJSUJF-UHFFFAOYSA-N
XLogP7.64
TPSA151.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds28
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.85
LogP ≤ 57.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

4-(dodecylamino)-4-oxobutaneperoxoic acid
CID 88608291
methyl 5-(octadecanoylamino)pentanoate
CID 155660844
methyl 6-(nonanoylamino)hexanoate
CID 43423430
methyl 10-(octadecanoylamino)decanoate
CID 54073329
N-hexadecylhexanamide
CID 4953738
N-tetradecyloctanamide
CID 151737522
N-[6-(tricosanoylamino)hexyl]tricosanamide
CID 102117558
N-[4-(heptanoylamino)butyl]heptanamide
CID 3363703
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 6-(decylamino)-6-oxohexaneperoxoic acid?
The IUPAC name of 6-(decylamino)-6-oxohexaneperoxoic acid (CID 159894455) is 6-(decylamino)-6-oxohexaneperoxoic acid.
What is the SMILES notation for 6-(decylamino)-6-oxohexaneperoxoic acid?
The canonical SMILES for 6-(decylamino)-6-oxohexaneperoxoic acid is CCCCCCCCCCNC(=O)CCCCC(=O)OO.CCCCCCCCCCNC(=O)CCCCC(=O)OO.
What is the InChIKey of 6-(decylamino)-6-oxohexaneperoxoic acid?
The InChIKey is NVDYUVYTLJSUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H31NO4/c2*1-2-3-4-5-6-7-8-11-14-17-15(18)12-9-10-13-16(19)21-20/h2*20H,2-14H2,1H3,(H,17,18).
What are the key properties of 6-(decylamino)-6-oxohexaneperoxoic acid?
6-(decylamino)-6-oxohexaneperoxoic acid has a molecular weight of 602.85 g/mol, XLogP of 7.64, 28 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(decylamino)-6-oxohexaneperoxoic acid is sourced from PubChem (CID 159894455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).