hexadecanoic acid;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde

C24H41NO5 — CID 18698996

IUPAChexadecanoic acid;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde
SMILESCCCCCCCCCCCCCCCC(=O)O.Cc1ncc(CO)c(C=O)c1O
InChIInChI=1S/C16H32O2.C8H9NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;1-5-8(12)7(4-11)6(3-10)2-9-5/h2-15H2,1H3,(H,17,18);2,4,10,12H,3H2,1H3
InChIKeySNXQFCUAVSFRTH-UHFFFAOYSA-N
MW423.59 g/mol
LogP5.95
Rot. Bonds16

About hexadecanoic acid;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde

hexadecanoic acid;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde (PubChem CID 18698996) has the molecular formula C24H41NO5 and a molecular weight of 423.59 g/mol. Its IUPAC name is hexadecanoic acid;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde.

Molecular Properties

Compound Namehexadecanoic acid;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde
PubChem CID18698996
Molecular FormulaC24H41NO5
Molecular Weight423.59 g/mol
Exact Mass423.30
IUPAC Namehexadecanoic acid;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde
SMILESCCCCCCCCCCCCCCCC(=O)O.Cc1ncc(CO)c(C=O)c1O
InChIInChI=1S/C16H32O2.C8H9NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;1-5-8(12)7(4-11)6(3-10)2-9-5/h2-15H2,1H3,(H,17,18);2,4,10,12H,3H2,1H3
InChIKeySNXQFCUAVSFRTH-UHFFFAOYSA-N
XLogP5.95
TPSA107.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.59
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;hexanedioic acid
CID 175280730
bis[hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde
CID 172708958
3-hydroxybenzaldehyde;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde
CID 159157322
hexadecanoic acid;2,3,5-trimethylpyrazine
CID 174550424
benzene-1,2,3,4,5,6-hexol;pentakis(octadecanoic acid)
CID 160555816
CID 87141410
CID 87141410
tris(dodecanoic acid);lanthanum
CID 172783441
erbium;tris(octadecanoic acid)
CID 141163787
calcium;nonadecanoic acid;carbonate
CID 174780651
formic acid;icosanoic acid
CID 161473849
5-[(3R)-dithiolan-3-yl]pentanoic acid;2-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]guanidine
CID 135937256
calcium;hydride;tritriacontanoic acid
CID 173321714

Frequently Asked Questions

What is the IUPAC name of hexadecanoic acid;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde?
The IUPAC name of hexadecanoic acid;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde (CID 18698996) is hexadecanoic acid;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde.
What is the SMILES notation for hexadecanoic acid;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde?
The canonical SMILES for hexadecanoic acid;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde is CCCCCCCCCCCCCCCC(=O)O.Cc1ncc(CO)c(C=O)c1O.
What is the InChIKey of hexadecanoic acid;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde?
The InChIKey is SNXQFCUAVSFRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O2.C8H9NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;1-5-8(12)7(4-11)6(3-10)2-9-5/h2-15H2,1H3,(H,17,18);2,4,10,12H,3H2,1H3.
What are the key properties of hexadecanoic acid;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde?
hexadecanoic acid;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde has a molecular weight of 423.59 g/mol, XLogP of 5.95, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecanoic acid;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde is sourced from PubChem (CID 18698996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).