3-hydroxy-2-methyl-5-(oxan-2-yloxy)hexadecanoic acid

C22H42O5 — CID 19794768

IUPAC3-hydroxy-2-methyl-5-(oxan-2-yloxy)hexadecanoic acid
SMILESCCCCCCCCCCCC(CC(O)C(C)C(=O)O)OC1CCCCO1
InChIInChI=1S/C22H42O5/c1-3-4-5-6-7-8-9-10-11-14-19(17-20(23)18(2)22(24)25)27-21-15-12-13-16-26-21/h18-21,23H,3-17H2,1-2H3,(H,24,25)
InChIKeyRLOOOVIIBHVTGQ-UHFFFAOYSA-N
MW386.57 g/mol
LogP5.29
Rot. Bonds16

About 3-hydroxy-2-methyl-5-(oxan-2-yloxy)hexadecanoic acid

3-hydroxy-2-methyl-5-(oxan-2-yloxy)hexadecanoic acid (PubChem CID 19794768) has the molecular formula C22H42O5 and a molecular weight of 386.57 g/mol. Its IUPAC name is 3-hydroxy-2-methyl-5-(oxan-2-yloxy)hexadecanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-methyl-5-(oxan-2-yloxy)hexadecanoic acid
PubChem CID19794768
Molecular FormulaC22H42O5
Molecular Weight386.57 g/mol
Exact Mass386.30
IUPAC Name3-hydroxy-2-methyl-5-(oxan-2-yloxy)hexadecanoic acid
SMILESCCCCCCCCCCCC(CC(O)C(C)C(=O)O)OC1CCCCO1
InChIInChI=1S/C22H42O5/c1-3-4-5-6-7-8-9-10-11-14-19(17-20(23)18(2)22(24)25)27-21-15-12-13-16-26-21/h18-21,23H,3-17H2,1-2H3,(H,24,25)
InChIKeyRLOOOVIIBHVTGQ-UHFFFAOYSA-N
XLogP5.29
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.57
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hexyl-3-hydroxy-5-(oxan-2-yloxy)hexadecanoic acid
CID 14852585
2-hexyl-3-hydroxy-5-[(2R)-oxan-2-yl]oxyhexadecanoic acid
CID 18639601
(7R)-7-methyl-10-(oxan-2-yloxy)henicosan-8-ol
CID 70401904
2-[3-[(2R)-oxan-2-yl]oxyheptanoyl]dodecanoic acid
CID 54308956
(5R)-5-(oxan-2-yloxy)undec-1-en-3-ol
CID 11832481
2-[(3R)-octan-3-yl]oxyoxane
CID 145000966
(2S)-2-[(1R)-1-(oxan-2-yloxy)octyl]dodecanoic acid
CID 101131263
(5R)-2-ethyl-3-hydroxy-5-(oxan-2-yloxy)docos-2-enoic acid
CID 67855716
2-[(2R)-oxan-2-yl]oxyhexanoic acid
CID 101196631
(4R)-4-(oxan-2-yloxy)nonanal
CID 54007361
2-[1-hydroxy-3-[(2R)-oxan-2-yl]oxyheptylidene]dodecanoic acid
CID 67855741
2-hexyl-3-hydroxy-5-[(2R)-oxan-2-yl]oxynon-2-enoic acid
CID 67855834

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-methyl-5-(oxan-2-yloxy)hexadecanoic acid?
The IUPAC name of 3-hydroxy-2-methyl-5-(oxan-2-yloxy)hexadecanoic acid (CID 19794768) is 3-hydroxy-2-methyl-5-(oxan-2-yloxy)hexadecanoic acid.
What is the SMILES notation for 3-hydroxy-2-methyl-5-(oxan-2-yloxy)hexadecanoic acid?
The canonical SMILES for 3-hydroxy-2-methyl-5-(oxan-2-yloxy)hexadecanoic acid is CCCCCCCCCCCC(CC(O)C(C)C(=O)O)OC1CCCCO1.
What is the InChIKey of 3-hydroxy-2-methyl-5-(oxan-2-yloxy)hexadecanoic acid?
The InChIKey is RLOOOVIIBHVTGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O5/c1-3-4-5-6-7-8-9-10-11-14-19(17-20(23)18(2)22(24)25)27-21-15-12-13-16-26-21/h18-21,23H,3-17H2,1-2H3,(H,24,25).
What are the key properties of 3-hydroxy-2-methyl-5-(oxan-2-yloxy)hexadecanoic acid?
3-hydroxy-2-methyl-5-(oxan-2-yloxy)hexadecanoic acid has a molecular weight of 386.57 g/mol, XLogP of 5.29, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-methyl-5-(oxan-2-yloxy)hexadecanoic acid is sourced from PubChem (CID 19794768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).