2-(10-hydroxyhexadecyl)hexacosanoic acid

C42H84O3 — CID 87612746

IUPAC2-(10-hydroxyhexadecyl)hexacosanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCC(O)CCCCCC)C(=O)O
InChIInChI=1S/C42H84O3/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-29-32-36-40(42(44)45)37-33-30-27-25-28-31-35-39-41(43)38-34-8-6-4-2/h40-41,43H,3-39H2,1-2H3,(H,44,45)
InChIKeyREUOCXVSYZZPEX-UHFFFAOYSA-N
MW637.13 g/mol
LogP14.52
Rot. Bonds39

About 2-(10-hydroxyhexadecyl)hexacosanoic acid

2-(10-hydroxyhexadecyl)hexacosanoic acid (PubChem CID 87612746) has the molecular formula C42H84O3 and a molecular weight of 637.13 g/mol. Its IUPAC name is 2-(10-hydroxyhexadecyl)hexacosanoic acid.

Molecular Properties

Compound Name2-(10-hydroxyhexadecyl)hexacosanoic acid
PubChem CID87612746
Molecular FormulaC42H84O3
Molecular Weight637.13 g/mol
Exact Mass636.64
IUPAC Name2-(10-hydroxyhexadecyl)hexacosanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCC(O)CCCCCC)C(=O)O
InChIInChI=1S/C42H84O3/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-29-32-36-40(42(44)45)37-33-30-27-25-28-31-35-39-41(43)38-34-8-6-4-2/h40-41,43H,3-39H2,1-2H3,(H,44,45)
InChIKeyREUOCXVSYZZPEX-UHFFFAOYSA-N
XLogP14.52
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds39
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.13
LogP ≤ 514.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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
5-hydroxy-2-octylundecanoic acid
CID 57125761
2-hexylpentacosanoic acid
CID 158257677
2-nonylpentadecanoic acid
CID 139605044
2-pentyldodecanoic acid
CID 18521426
2-undecylhexadecanoic acid
CID 139670823
2-heptadecylicosanoic acid
CID 57459073
2-nonyldodecanoic acid
CID 57283654
(2S)-2-heptyldecanoic acid
CID 171991627
2-dodecyloctacosanoic acid
CID 90897371
2-dodecyldotriacontanoic acid
CID 90853745
2-dodecylhexadecanoic acid;2-dodecylicosanoic acid;2-dodecyloctadecanoic acid;2-hexadecyloctadecanoic acid;2-tetradecylhexadecanoic acid;2-tetradecyloctadecanoic acid
CID 173164625

Frequently Asked Questions

What is the IUPAC name of 2-(10-hydroxyhexadecyl)hexacosanoic acid?
The IUPAC name of 2-(10-hydroxyhexadecyl)hexacosanoic acid (CID 87612746) is 2-(10-hydroxyhexadecyl)hexacosanoic acid.
What is the SMILES notation for 2-(10-hydroxyhexadecyl)hexacosanoic acid?
The canonical SMILES for 2-(10-hydroxyhexadecyl)hexacosanoic acid is CCCCCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCC(O)CCCCCC)C(=O)O.
What is the InChIKey of 2-(10-hydroxyhexadecyl)hexacosanoic acid?
The InChIKey is REUOCXVSYZZPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H84O3/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-29-32-36-40(42(44)45)37-33-30-27-25-28-31-35-39-41(43)38-34-8-6-4-2/h40-41,43H,3-39H2,1-2H3,(H,44,45).
What are the key properties of 2-(10-hydroxyhexadecyl)hexacosanoic acid?
2-(10-hydroxyhexadecyl)hexacosanoic acid has a molecular weight of 637.13 g/mol, XLogP of 14.52, 39 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(10-hydroxyhexadecyl)hexacosanoic acid is sourced from PubChem (CID 87612746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).