10-hydroxyhexadecanoyl 12-hydroxydocosanoate

C38H74O5 — CID 174632216

IUPAC10-hydroxyhexadecanoyl 12-hydroxydocosanoate
SMILESCCCCCCCCCCC(O)CCCCCCCCCCC(=O)OC(=O)CCCCCCCCC(O)CCCCCC
InChIInChI=1S/C38H74O5/c1-3-5-7-9-10-13-18-24-31-36(40)32-25-19-14-11-12-15-21-27-33-37(41)43-38(42)34-28-22-17-16-20-26-30-35(39)29-23-8-6-4-2/h35-36,39-40H,3-34H2,1-2H3
InChIKeyTWHMBAYFDJBEJK-UHFFFAOYSA-N
MW611.01 g/mol
LogP11.30
Rot. Bonds34

About 10-hydroxyhexadecanoyl 12-hydroxydocosanoate

10-hydroxyhexadecanoyl 12-hydroxydocosanoate (PubChem CID 174632216) has the molecular formula C38H74O5 and a molecular weight of 611.01 g/mol. Its IUPAC name is 10-hydroxyhexadecanoyl 12-hydroxydocosanoate.

Molecular Properties

Compound Name10-hydroxyhexadecanoyl 12-hydroxydocosanoate
PubChem CID174632216
Molecular FormulaC38H74O5
Molecular Weight611.01 g/mol
Exact Mass610.55
IUPAC Name10-hydroxyhexadecanoyl 12-hydroxydocosanoate
SMILESCCCCCCCCCCC(O)CCCCCCCCCCC(=O)OC(=O)CCCCCCCCC(O)CCCCCC
InChIInChI=1S/C38H74O5/c1-3-5-7-9-10-13-18-24-31-36(40)32-25-19-14-11-12-15-21-27-33-37(41)43-38(42)34-28-22-17-16-20-26-30-35(39)29-23-8-6-4-2/h35-36,39-40H,3-34H2,1-2H3
InChIKeyTWHMBAYFDJBEJK-UHFFFAOYSA-N
XLogP11.30
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds34
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.01
LogP ≤ 511.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

decanoyl 7-hydroxyoctacosanoate
CID 91199944
hexadecanoyl 9-hydroxyheptadecanoate
CID 150036681
dodecanoyl 12-hydroxyoctadecanoate
CID 88699901
dodecanoyl 3-hydroxytetradecanoate
CID 175532519
[(Z)-octadec-11-enoyl] 12-hydroxyoctadecanoate
CID 174817373
methyl 9-hydroxyoctadecanoate
CID 593159
methyl (9R)-9-hydroxydocosanoate
CID 134814034
methyl 8-hydroxyhexadecanoate
CID 11323641
methyl (11S)-11-hydroxyhexadecanoate
CID 10493478
octadecanoyl 18-octyltriacontanoate
CID 87077721
hexatriacontanoyl heptatriacontanoate
CID 135353262
octadecanoyl octatriacontanoate
CID 141042185

Frequently Asked Questions

What is the IUPAC name of 10-hydroxyhexadecanoyl 12-hydroxydocosanoate?
The IUPAC name of 10-hydroxyhexadecanoyl 12-hydroxydocosanoate (CID 174632216) is 10-hydroxyhexadecanoyl 12-hydroxydocosanoate.
What is the SMILES notation for 10-hydroxyhexadecanoyl 12-hydroxydocosanoate?
The canonical SMILES for 10-hydroxyhexadecanoyl 12-hydroxydocosanoate is CCCCCCCCCCC(O)CCCCCCCCCCC(=O)OC(=O)CCCCCCCCC(O)CCCCCC.
What is the InChIKey of 10-hydroxyhexadecanoyl 12-hydroxydocosanoate?
The InChIKey is TWHMBAYFDJBEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H74O5/c1-3-5-7-9-10-13-18-24-31-36(40)32-25-19-14-11-12-15-21-27-33-37(41)43-38(42)34-28-22-17-16-20-26-30-35(39)29-23-8-6-4-2/h35-36,39-40H,3-34H2,1-2H3.
What are the key properties of 10-hydroxyhexadecanoyl 12-hydroxydocosanoate?
10-hydroxyhexadecanoyl 12-hydroxydocosanoate has a molecular weight of 611.01 g/mol, XLogP of 11.30, 34 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-hydroxyhexadecanoyl 12-hydroxydocosanoate is sourced from PubChem (CID 174632216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).