2-(2-hydroxyhexadecanoyloxy)hexadecanoic acid

C32H62O5 — CID 54201364

IUPAC2-(2-hydroxyhexadecanoyloxy)hexadecanoic acid
SMILESCCCCCCCCCCCCCCC(O)C(=O)OC(CCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C32H62O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29(33)32(36)37-30(31(34)35)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-30,33H,3-28H2,1-2H3,(H,34,35)
InChIKeyPPMFUVWIOARNGG-UHFFFAOYSA-N
MW526.84 g/mol
LogP9.53
Rot. Bonds29

About 2-(2-hydroxyhexadecanoyloxy)hexadecanoic acid

2-(2-hydroxyhexadecanoyloxy)hexadecanoic acid (PubChem CID 54201364) has the molecular formula C32H62O5 and a molecular weight of 526.84 g/mol. Its IUPAC name is 2-(2-hydroxyhexadecanoyloxy)hexadecanoic acid.

Molecular Properties

Compound Name2-(2-hydroxyhexadecanoyloxy)hexadecanoic acid
PubChem CID54201364
Molecular FormulaC32H62O5
Molecular Weight526.84 g/mol
Exact Mass526.46
IUPAC Name2-(2-hydroxyhexadecanoyloxy)hexadecanoic acid
SMILESCCCCCCCCCCCCCCC(O)C(=O)OC(CCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C32H62O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29(33)32(36)37-30(31(34)35)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-30,33H,3-28H2,1-2H3,(H,34,35)
InChIKeyPPMFUVWIOARNGG-UHFFFAOYSA-N
XLogP9.53
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.84
LogP ≤ 59.53
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-(2-hydroxyoctanoyloxy)decanoic acid
CID 57111735
2-(2-hydroxyhexanoyloxy)pentanoic acid
CID 18760379
2-acetyloxyhexadecanoic acid
CID 15599534
(2S)-2-acetyloxydodecanoic acid
CID 90302969
2-hydroxyoctadecanoic acid;octan-3-yl 2-hydroxyoctadecanoate
CID 158065862
ethyl (2S)-2-hydroxytetracosanoate
CID 98049873
2-hexadecanoyloxypentadecanoic acid
CID 133048852
2-pentadecanoyloxytetradecanoic acid
CID 133048599
2-octadecanoyloxytetracosanoic acid
CID 133049381
2-docosanoyloxytetradecanoic acid
CID 133050681
2-heptadecanoyloxytetradecanoic acid
CID 133049056
2-tetradecanoyloxytetradecanoic acid
CID 10503916

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyhexadecanoyloxy)hexadecanoic acid?
The IUPAC name of 2-(2-hydroxyhexadecanoyloxy)hexadecanoic acid (CID 54201364) is 2-(2-hydroxyhexadecanoyloxy)hexadecanoic acid.
What is the SMILES notation for 2-(2-hydroxyhexadecanoyloxy)hexadecanoic acid?
The canonical SMILES for 2-(2-hydroxyhexadecanoyloxy)hexadecanoic acid is CCCCCCCCCCCCCCC(O)C(=O)OC(CCCCCCCCCCCCCC)C(=O)O.
What is the InChIKey of 2-(2-hydroxyhexadecanoyloxy)hexadecanoic acid?
The InChIKey is PPMFUVWIOARNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H62O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29(33)32(36)37-30(31(34)35)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-30,33H,3-28H2,1-2H3,(H,34,35).
What are the key properties of 2-(2-hydroxyhexadecanoyloxy)hexadecanoic acid?
2-(2-hydroxyhexadecanoyloxy)hexadecanoic acid has a molecular weight of 526.84 g/mol, XLogP of 9.53, 29 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyhexadecanoyloxy)hexadecanoic acid is sourced from PubChem (CID 54201364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).