2-(10-hydroxyhexadecyl)-2-octadecylicosanoic acid

C54H108O3 — CID 175431331

IUPAC2-(10-hydroxyhexadecyl)-2-octadecylicosanoic acid
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)(CCCCCCCCCC(O)CCCCCC)C(=O)O
InChIInChI=1S/C54H108O3/c1-4-7-10-13-15-17-19-21-23-25-27-29-31-35-39-44-49-54(53(56)57,51-46-41-37-33-34-38-43-48-52(55)47-42-12-9-6-3)50-45-40-36-32-30-28-26-24-22-20-18-16-14-11-8-5-2/h52,55H,4-51H2,1-3H3,(H,56,57)
InChIKeyAFHCXDFFJRIDQB-UHFFFAOYSA-N
MW805.45 g/mol
LogP19.20
Rot. Bonds50

About 2-(10-hydroxyhexadecyl)-2-octadecylicosanoic acid

2-(10-hydroxyhexadecyl)-2-octadecylicosanoic acid (PubChem CID 175431331) has the molecular formula C54H108O3 and a molecular weight of 805.45 g/mol. Its IUPAC name is 2-(10-hydroxyhexadecyl)-2-octadecylicosanoic acid.

Molecular Properties

Compound Name2-(10-hydroxyhexadecyl)-2-octadecylicosanoic acid
PubChem CID175431331
Molecular FormulaC54H108O3
Molecular Weight805.45 g/mol
Exact Mass804.83
IUPAC Name2-(10-hydroxyhexadecyl)-2-octadecylicosanoic acid
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)(CCCCCCCCCC(O)CCCCCC)C(=O)O
InChIInChI=1S/C54H108O3/c1-4-7-10-13-15-17-19-21-23-25-27-29-31-35-39-44-49-54(53(56)57,51-46-41-37-33-34-38-43-48-52(55)47-42-12-9-6-3)50-45-40-36-32-30-28-26-24-22-20-18-16-14-11-8-5-2/h52,55H,4-51H2,1-3H3,(H,56,57)
InChIKeyAFHCXDFFJRIDQB-UHFFFAOYSA-N
XLogP19.20
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds50
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.45
LogP ≤ 519.20
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-2-octyltetradecanoic acid;icosan-9-ol;tetradecanoic acid
CID 175984062
2,9-dihexyl-2,9-dioctyldecanedioic acid
CID 172763339
2-dodecyl-2-octyltetradecanoic acid
CID 24889792
2,2-dihexyldecanoic acid
CID 57072933
12-hydroxyheptadecane-1,1,1-tricarboxylic acid
CID 57104312
7-hydroxy-2,2-dimethyltridecanoic acid
CID 59660145
2-hexyl-2-propylnonanoic acid
CID 25095857
2,2-dibutyloctanoic acid;neodymium
CID 174758367
2-(5,5-dimethylhexyl)-2-(6-methylheptyl)tetradecanoic acid
CID 91372377
octadecane-8,11-diol
CID 101412726
12-hydroxy-2,2-bis(2-methylaziridin-1-yl)octadecanoic acid
CID 135188477
2,2-diethyltridecanoic acid
CID 138578067

Frequently Asked Questions

What is the IUPAC name of 2-(10-hydroxyhexadecyl)-2-octadecylicosanoic acid?
The IUPAC name of 2-(10-hydroxyhexadecyl)-2-octadecylicosanoic acid (CID 175431331) is 2-(10-hydroxyhexadecyl)-2-octadecylicosanoic acid.
What is the SMILES notation for 2-(10-hydroxyhexadecyl)-2-octadecylicosanoic acid?
The canonical SMILES for 2-(10-hydroxyhexadecyl)-2-octadecylicosanoic acid is CCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)(CCCCCCCCCC(O)CCCCCC)C(=O)O.
What is the InChIKey of 2-(10-hydroxyhexadecyl)-2-octadecylicosanoic acid?
The InChIKey is AFHCXDFFJRIDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H108O3/c1-4-7-10-13-15-17-19-21-23-25-27-29-31-35-39-44-49-54(53(56)57,51-46-41-37-33-34-38-43-48-52(55)47-42-12-9-6-3)50-45-40-36-32-30-28-26-24-22-20-18-16-14-11-8-5-2/h52,55H,4-51H2,1-3H3,(H,56,57).
What are the key properties of 2-(10-hydroxyhexadecyl)-2-octadecylicosanoic acid?
2-(10-hydroxyhexadecyl)-2-octadecylicosanoic acid has a molecular weight of 805.45 g/mol, XLogP of 19.20, 50 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(10-hydroxyhexadecyl)-2-octadecylicosanoic acid is sourced from PubChem (CID 175431331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).