(2R,12R)-12-hydroxy-2-(hydroxymethyl)octadecanoic acid

C19H38O4 — CID 139591374

IUPAC(2R,12R)-12-hydroxy-2-(hydroxymethyl)octadecanoic acid
SMILESCCCCCC[C@@H](O)CCCCCCCCC[C@H](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)/t17-,18-/m1/s1
InChIKeyXGGSJERMQWHBRI-QZTJIDSGSA-N
MW330.51 g/mol
LogP4.52
Rot. Bonds17

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

(2R,12R)-12-hydroxy-2-(hydroxymethyl)octadecanoic acid (PubChem CID 139591374) has the molecular formula C19H38O4 and a molecular weight of 330.51 g/mol. Its IUPAC name is (2R,12R)-12-hydroxy-2-(hydroxymethyl)octadecanoic acid.

Molecular Properties

Compound Name(2R,12R)-12-hydroxy-2-(hydroxymethyl)octadecanoic acid
PubChem CID139591374
Molecular FormulaC19H38O4
Molecular Weight330.51 g/mol
Exact Mass330.28
IUPAC Name(2R,12R)-12-hydroxy-2-(hydroxymethyl)octadecanoic acid
SMILESCCCCCC[C@@H](O)CCCCCCCCC[C@H](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)/t17-,18-/m1/s1
InChIKeyXGGSJERMQWHBRI-QZTJIDSGSA-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

Bempedoic Acid
CID 10472693
Glyceryl Isostearate
CID 3016527
3-Hydroxyhexadecanoic acid
CID 301590
3R-Hydroxypalmitic acid
CID 15569776
(-)-6-Deoxyerythronolide B
CID 121904
Titanium, tris(isooctadecanoato-kappaO)(2-propanolato)-
CID 162941
Glyceryl Diisostearate
CID 3034483
Ethylhexyl Hydroxystearate
CID 5463971
Polyglyceryl-2 Isostearate
CID 9910684
Isostearyl Hydroxystearate
CID 19821415
Methyl 3-hydroxyhexadecanoate
CID 103553
Isostearyl Sebacate
CID 23088298

Frequently Asked Questions

What is the IUPAC name of (2R,12R)-12-hydroxy-2-(hydroxymethyl)octadecanoic acid?
The IUPAC name of (2R,12R)-12-hydroxy-2-(hydroxymethyl)octadecanoic acid (CID 139591374) is (2R,12R)-12-hydroxy-2-(hydroxymethyl)octadecanoic acid.
What is the SMILES notation for (2R,12R)-12-hydroxy-2-(hydroxymethyl)octadecanoic acid?
The canonical SMILES for (2R,12R)-12-hydroxy-2-(hydroxymethyl)octadecanoic acid is CCCCCC[C@@H](O)CCCCCCCCC[C@H](CO)C(=O)O.
What is the InChIKey of (2R,12R)-12-hydroxy-2-(hydroxymethyl)octadecanoic acid?
The InChIKey is XGGSJERMQWHBRI-QZTJIDSGSA-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)/t17-,18-/m1/s1.
What are the key properties of (2R,12R)-12-hydroxy-2-(hydroxymethyl)octadecanoic acid?
(2R,12R)-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 (2R,12R)-12-hydroxy-2-(hydroxymethyl)octadecanoic acid is sourced from PubChem (CID 139591374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).