12-hydroxy-2-(hydroxymethyl)octadecanoic acid

C19H38O4 — CID 162814752

IUPAC12-hydroxy-2-(hydroxymethyl)octadecanoic acid
SMILESCCCCCCC(O)CCCCCCCCCC(CO)C(=O)O
InChIInChI=1S/C19H38O4/c1-2-3-4-11-14-18(21)15-12-9-7-5-6-8-10-13-17(16-20)19(22)23/h17-18,20-21H,2-16H2,1H3,(H,22,23)
InChIKeyXGGSJERMQWHBRI-UHFFFAOYSA-N
MW330.51 g/mol
LogP4.52
Rot. Bonds17

About 12-hydroxy-2-(hydroxymethyl)octadecanoic acid

12-hydroxy-2-(hydroxymethyl)octadecanoic acid (PubChem CID 162814752) has the molecular formula C19H38O4 and a molecular weight of 330.51 g/mol. Its IUPAC name is 12-hydroxy-2-(hydroxymethyl)octadecanoic acid.

Molecular Properties

Compound Name12-hydroxy-2-(hydroxymethyl)octadecanoic acid
PubChem CID162814752
Molecular FormulaC19H38O4
Molecular Weight330.51 g/mol
Exact Mass330.28
IUPAC Name12-hydroxy-2-(hydroxymethyl)octadecanoic acid
SMILESCCCCCCC(O)CCCCCCCCCC(CO)C(=O)O
InChIInChI=1S/C19H38O4/c1-2-3-4-11-14-18(21)15-12-9-7-5-6-8-10-13-17(16-20)19(22)23/h17-18,20-21H,2-16H2,1H3,(H,22,23)
InChIKeyXGGSJERMQWHBRI-UHFFFAOYSA-N
XLogP4.52
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.51
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-dodecyl-14-hydroxyicosanoic acid
CID 87612369
2-(10-hydroxyhexadecyl)hexacosanoic acid
CID 87612746
5-hydroxy-2-octylundecanoic acid
CID 57125761
2-hexadecylicosanoic acid;propane-1,2,3-triol
CID 175484850
2-(hydroxymethyl)-12-oxooctadecanoic acid
CID 132838899
pentakis((2S,3R)-butane-1,2,3,4-tetrol);2-heptylundecanoic acid
CID 158862106
2-pentyldodecanoic acid
CID 18521426
2-undecylhexadecanoic acid
CID 139670823
2-heptadecylicosanoic acid
CID 57459073
2-nonyldodecanoic acid
CID 57283654
2-hexylpentacosanoic acid
CID 158257677
2-dodecyloctacosanoic acid
CID 90897371

Frequently Asked Questions

What is the IUPAC name of 12-hydroxy-2-(hydroxymethyl)octadecanoic acid?
The IUPAC name of 12-hydroxy-2-(hydroxymethyl)octadecanoic acid (CID 162814752) is 12-hydroxy-2-(hydroxymethyl)octadecanoic acid.
What is the SMILES notation for 12-hydroxy-2-(hydroxymethyl)octadecanoic acid?
The canonical SMILES for 12-hydroxy-2-(hydroxymethyl)octadecanoic acid is CCCCCCC(O)CCCCCCCCCC(CO)C(=O)O.
What is the InChIKey of 12-hydroxy-2-(hydroxymethyl)octadecanoic acid?
The InChIKey is XGGSJERMQWHBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O4/c1-2-3-4-11-14-18(21)15-12-9-7-5-6-8-10-13-17(16-20)19(22)23/h17-18,20-21H,2-16H2,1H3,(H,22,23).
What are the key properties of 12-hydroxy-2-(hydroxymethyl)octadecanoic acid?
12-hydroxy-2-(hydroxymethyl)octadecanoic acid has a molecular weight of 330.51 g/mol, XLogP of 4.52, 17 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-hydroxy-2-(hydroxymethyl)octadecanoic acid is sourced from PubChem (CID 162814752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).