16-hydroperoxy-16-oxohexadecanoic acid

C16H30O5 — CID 141025407

IUPAC16-hydroperoxy-16-oxohexadecanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCC(=O)OO
InChIInChI=1S/C16H30O5/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)21-20/h20H,1-14H2,(H,17,18)
InChIKeyBSSJNYVKCNVCTA-UHFFFAOYSA-N
MW302.41 g/mol
LogP4.55
Rot. Bonds15

About 16-hydroperoxy-16-oxohexadecanoic acid

16-hydroperoxy-16-oxohexadecanoic acid (PubChem CID 141025407) has the molecular formula C16H30O5 and a molecular weight of 302.41 g/mol. Its IUPAC name is 16-hydroperoxy-16-oxohexadecanoic acid.

Molecular Properties

Compound Name16-hydroperoxy-16-oxohexadecanoic acid
PubChem CID141025407
Molecular FormulaC16H30O5
Molecular Weight302.41 g/mol
Exact Mass302.21
IUPAC Name16-hydroperoxy-16-oxohexadecanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCC(=O)OO
InChIInChI=1S/C16H30O5/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)21-20/h20H,1-14H2,(H,17,18)
InChIKeyBSSJNYVKCNVCTA-UHFFFAOYSA-N
XLogP4.55
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 54.55
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

9-hydroperoxy-9-oxononanoic acid
CID 54396666
alumane;hexanediperoxoic acid
CID 173462864
8-[8-(7-carboxyheptanoyloxy)-8-oxooctanoyl]oxy-8-oxooctanoic acid
CID 87223442
30-[28-(29-carboxynonacosanoyloxy)-28-oxooctacosanoyl]oxy-30-oxotriacontanoic acid
CID 57255459
8-(5-carboxypentanoyloxy)-8-oxooctanoic acid
CID 175284815
6-[8-(5-carboxypentanoyloxy)-8-oxooctanoyl]oxy-6-oxohexanoic acid
CID 87893152
tridecanedioic acid;undecanedioic acid
CID 158333715
decanedioic acid;hexanedioic acid;octanedioic acid
CID 159110511
heptadecanedioic acid
CID 3083765
decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid
CID 159068248
tetradecanedioic acid
CID 13185
decanedioic acid;tris(nonanedioic acid)
CID 159759294

Frequently Asked Questions

What is the IUPAC name of 16-hydroperoxy-16-oxohexadecanoic acid?
The IUPAC name of 16-hydroperoxy-16-oxohexadecanoic acid (CID 141025407) is 16-hydroperoxy-16-oxohexadecanoic acid.
What is the SMILES notation for 16-hydroperoxy-16-oxohexadecanoic acid?
The canonical SMILES for 16-hydroperoxy-16-oxohexadecanoic acid is O=C(O)CCCCCCCCCCCCCCC(=O)OO.
What is the InChIKey of 16-hydroperoxy-16-oxohexadecanoic acid?
The InChIKey is BSSJNYVKCNVCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O5/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)21-20/h20H,1-14H2,(H,17,18).
What are the key properties of 16-hydroperoxy-16-oxohexadecanoic acid?
16-hydroperoxy-16-oxohexadecanoic acid has a molecular weight of 302.41 g/mol, XLogP of 4.55, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-hydroperoxy-16-oxohexadecanoic acid is sourced from PubChem (CID 141025407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).