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

C27H52O5 — CID 14852585

IUPAC2-hexyl-3-hydroxy-5-(oxan-2-yloxy)hexadecanoic acid
SMILESCCCCCCCCCCCC(CC(O)C(CCCCCC)C(=O)O)OC1CCCCO1
InChIInChI=1S/C27H52O5/c1-3-5-7-9-10-11-12-13-14-18-23(32-26-20-16-17-21-31-26)22-25(28)24(27(29)30)19-15-8-6-4-2/h23-26,28H,3-22H2,1-2H3,(H,29,30)
InChIKeyREYXSTWBFWDURU-UHFFFAOYSA-N
MW456.71 g/mol
LogP7.24
Rot. Bonds21

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

2-hexyl-3-hydroxy-5-(oxan-2-yloxy)hexadecanoic acid (PubChem CID 14852585) has the molecular formula C27H52O5 and a molecular weight of 456.71 g/mol. Its IUPAC name is 2-hexyl-3-hydroxy-5-(oxan-2-yloxy)hexadecanoic acid.

Molecular Properties

Compound Name2-hexyl-3-hydroxy-5-(oxan-2-yloxy)hexadecanoic acid
PubChem CID14852585
Molecular FormulaC27H52O5
Molecular Weight456.71 g/mol
Exact Mass456.38
IUPAC Name2-hexyl-3-hydroxy-5-(oxan-2-yloxy)hexadecanoic acid
SMILESCCCCCCCCCCCC(CC(O)C(CCCCCC)C(=O)O)OC1CCCCO1
InChIInChI=1S/C27H52O5/c1-3-5-7-9-10-11-12-13-14-18-23(32-26-20-16-17-21-31-26)22-25(28)24(27(29)30)19-15-8-6-4-2/h23-26,28H,3-22H2,1-2H3,(H,29,30)
InChIKeyREYXSTWBFWDURU-UHFFFAOYSA-N
XLogP7.24
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.71
LogP ≤ 57.24
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-[(2R)-oxan-2-yl]oxyhexadecanoic acid
CID 18639601
3-hydroxy-2-methyl-5-(oxan-2-yloxy)hexadecanoic acid
CID 19794768
(7R)-7-methyl-10-(oxan-2-yloxy)henicosan-8-ol
CID 70401904
(2S)-2-[(1R)-1-(oxan-2-yloxy)octyl]dodecanoic acid
CID 101131263
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
(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 2-hexyl-3-hydroxy-5-(oxan-2-yloxy)hexadecanoic acid?
The IUPAC name of 2-hexyl-3-hydroxy-5-(oxan-2-yloxy)hexadecanoic acid (CID 14852585) is 2-hexyl-3-hydroxy-5-(oxan-2-yloxy)hexadecanoic acid.
What is the SMILES notation for 2-hexyl-3-hydroxy-5-(oxan-2-yloxy)hexadecanoic acid?
The canonical SMILES for 2-hexyl-3-hydroxy-5-(oxan-2-yloxy)hexadecanoic acid is CCCCCCCCCCCC(CC(O)C(CCCCCC)C(=O)O)OC1CCCCO1.
What is the InChIKey of 2-hexyl-3-hydroxy-5-(oxan-2-yloxy)hexadecanoic acid?
The InChIKey is REYXSTWBFWDURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52O5/c1-3-5-7-9-10-11-12-13-14-18-23(32-26-20-16-17-21-31-26)22-25(28)24(27(29)30)19-15-8-6-4-2/h23-26,28H,3-22H2,1-2H3,(H,29,30).
What are the key properties of 2-hexyl-3-hydroxy-5-(oxan-2-yloxy)hexadecanoic acid?
2-hexyl-3-hydroxy-5-(oxan-2-yloxy)hexadecanoic acid has a molecular weight of 456.71 g/mol, XLogP of 7.24, 21 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-3-hydroxy-5-(oxan-2-yloxy)hexadecanoic acid is sourced from PubChem (CID 14852585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).