2,5,16-trihydroxyhexadecanoic acid

C16H32O5 — CID 19591822

IUPAC2,5,16-trihydroxyhexadecanoic acid
SMILESO=C(O)C(O)CCC(O)CCCCCCCCCCCO
InChIInChI=1S/C16H32O5/c17-13-9-7-5-3-1-2-4-6-8-10-14(18)11-12-15(19)16(20)21/h14-15,17-19H,1-13H2,(H,20,21)
InChIKeyDXSUCFVQFJUNMF-UHFFFAOYSA-N
MW304.43 g/mol
LogP2.47
Rot. Bonds15

About 2,5,16-trihydroxyhexadecanoic acid

2,5,16-trihydroxyhexadecanoic acid (PubChem CID 19591822) has the molecular formula C16H32O5 and a molecular weight of 304.43 g/mol. Its IUPAC name is 2,5,16-trihydroxyhexadecanoic acid.

Molecular Properties

Compound Name2,5,16-trihydroxyhexadecanoic acid
PubChem CID19591822
Molecular FormulaC16H32O5
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name2,5,16-trihydroxyhexadecanoic acid
SMILESO=C(O)C(O)CCC(O)CCCCCCCCCCCO
InChIInChI=1S/C16H32O5/c17-13-9-7-5-3-1-2-4-6-8-10-14(18)11-12-15(19)16(20)21/h14-15,17-19H,1-13H2,(H,20,21)
InChIKeyDXSUCFVQFJUNMF-UHFFFAOYSA-N
XLogP2.47
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 52.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,10-dihydroxydecanoic acid
CID 23158566
2,18-dihydroxyoctadecanoic acid;sulfuric acid
CID 175211689
heptacosane-1,10,27-triol
CID 56980866
hexacosane-1,8,19,26-tetrol
CID 167004997
hexadecane-1,8,16-triol
CID 11403100
(9S)-9,18-dihydroxyoctadecanoic acid
CID 163000133
4,12-dihydroxydodecanoic acid
CID 90020174
tridecane-1,4,13-triol
CID 90439734
hexadecane-1,3,16-triol
CID 90439794
octadecane-1,3,18-triol
CID 90439804
2-amino-4-hydroxy-3,3-dimethylbutanoic acid;2,6-dihydroxyhexanoic acid
CID 174310964
6-hydroxy-2-(4-hydroxybutyl)decanoic acid
CID 142685881

Frequently Asked Questions

What is the IUPAC name of 2,5,16-trihydroxyhexadecanoic acid?
The IUPAC name of 2,5,16-trihydroxyhexadecanoic acid (CID 19591822) is 2,5,16-trihydroxyhexadecanoic acid.
What is the SMILES notation for 2,5,16-trihydroxyhexadecanoic acid?
The canonical SMILES for 2,5,16-trihydroxyhexadecanoic acid is O=C(O)C(O)CCC(O)CCCCCCCCCCCO.
What is the InChIKey of 2,5,16-trihydroxyhexadecanoic acid?
The InChIKey is DXSUCFVQFJUNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O5/c17-13-9-7-5-3-1-2-4-6-8-10-14(18)11-12-15(19)16(20)21/h14-15,17-19H,1-13H2,(H,20,21).
What are the key properties of 2,5,16-trihydroxyhexadecanoic acid?
2,5,16-trihydroxyhexadecanoic acid has a molecular weight of 304.43 g/mol, XLogP of 2.47, 15 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,16-trihydroxyhexadecanoic acid is sourced from PubChem (CID 19591822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).