hexadecanoyl 9-hydroxyheptadecanoate

C33H64O4 — CID 150036681

IUPAChexadecanoyl 9-hydroxyheptadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC(=O)CCCCCCCC(O)CCCCCCCC
InChIInChI=1S/C33H64O4/c1-3-5-7-9-11-12-13-14-15-16-17-21-25-29-32(35)37-33(36)30-26-22-18-20-24-28-31(34)27-23-19-10-8-6-4-2/h31,34H,3-30H2,1-2H3
InChIKeyDIKFLDACWHXGJK-UHFFFAOYSA-N
MW524.87 g/mol
LogP10.38
Rot. Bonds29

About hexadecanoyl 9-hydroxyheptadecanoate

hexadecanoyl 9-hydroxyheptadecanoate (PubChem CID 150036681) has the molecular formula C33H64O4 and a molecular weight of 524.87 g/mol. Its IUPAC name is hexadecanoyl 9-hydroxyheptadecanoate.

Molecular Properties

Compound Namehexadecanoyl 9-hydroxyheptadecanoate
PubChem CID150036681
Molecular FormulaC33H64O4
Molecular Weight524.87 g/mol
Exact Mass524.48
IUPAC Namehexadecanoyl 9-hydroxyheptadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC(=O)CCCCCCCC(O)CCCCCCCC
InChIInChI=1S/C33H64O4/c1-3-5-7-9-11-12-13-14-15-16-17-21-25-29-32(35)37-33(36)30-26-22-18-20-24-28-31(34)27-23-19-10-8-6-4-2/h31,34H,3-30H2,1-2H3
InChIKeyDIKFLDACWHXGJK-UHFFFAOYSA-N
XLogP10.38
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.87
LogP ≤ 510.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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
10-hydroxyhexadecanoyl 12-hydroxydocosanoate
CID 174632216
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 hexadecanoyl 9-hydroxyheptadecanoate?
The IUPAC name of hexadecanoyl 9-hydroxyheptadecanoate (CID 150036681) is hexadecanoyl 9-hydroxyheptadecanoate.
What is the SMILES notation for hexadecanoyl 9-hydroxyheptadecanoate?
The canonical SMILES for hexadecanoyl 9-hydroxyheptadecanoate is CCCCCCCCCCCCCCCC(=O)OC(=O)CCCCCCCC(O)CCCCCCCC.
What is the InChIKey of hexadecanoyl 9-hydroxyheptadecanoate?
The InChIKey is DIKFLDACWHXGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H64O4/c1-3-5-7-9-11-12-13-14-15-16-17-21-25-29-32(35)37-33(36)30-26-22-18-20-24-28-31(34)27-23-19-10-8-6-4-2/h31,34H,3-30H2,1-2H3.
What are the key properties of hexadecanoyl 9-hydroxyheptadecanoate?
hexadecanoyl 9-hydroxyheptadecanoate has a molecular weight of 524.87 g/mol, XLogP of 10.38, 29 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecanoyl 9-hydroxyheptadecanoate is sourced from PubChem (CID 150036681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).