decanoyl 7-hydroxyoctacosanoate

C38H74O4 — CID 91199944

IUPACdecanoyl 7-hydroxyoctacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(O)CCCCCC(=O)OC(=O)CCCCCCCCC
InChIInChI=1S/C38H74O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-24-25-28-32-36(39)33-29-27-31-35-38(41)42-37(40)34-30-26-23-10-8-6-4-2/h36,39H,3-35H2,1-2H3
InChIKeyMDGJLZAWBUYXFZ-UHFFFAOYSA-N
MW595.01 g/mol
LogP12.33
Rot. Bonds34

About decanoyl 7-hydroxyoctacosanoate

decanoyl 7-hydroxyoctacosanoate (PubChem CID 91199944) has the molecular formula C38H74O4 and a molecular weight of 595.01 g/mol. Its IUPAC name is decanoyl 7-hydroxyoctacosanoate.

Molecular Properties

Compound Namedecanoyl 7-hydroxyoctacosanoate
PubChem CID91199944
Molecular FormulaC38H74O4
Molecular Weight595.01 g/mol
Exact Mass594.56
IUPAC Namedecanoyl 7-hydroxyoctacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(O)CCCCCC(=O)OC(=O)CCCCCCCCC
InChIInChI=1S/C38H74O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-24-25-28-32-36(39)33-29-27-31-35-38(41)42-37(40)34-30-26-23-10-8-6-4-2/h36,39H,3-35H2,1-2H3
InChIKeyMDGJLZAWBUYXFZ-UHFFFAOYSA-N
XLogP12.33
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.01
LogP ≤ 512.33
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

hexadecanoyl 9-hydroxyheptadecanoate
CID 150036681
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 8-hydroxyhexadecanoate
CID 11323641
methyl 9-hydroxyoctadecanoate
CID 593159
methyl (9R)-9-hydroxydocosanoate
CID 134814034
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 decanoyl 7-hydroxyoctacosanoate?
The IUPAC name of decanoyl 7-hydroxyoctacosanoate (CID 91199944) is decanoyl 7-hydroxyoctacosanoate.
What is the SMILES notation for decanoyl 7-hydroxyoctacosanoate?
The canonical SMILES for decanoyl 7-hydroxyoctacosanoate is CCCCCCCCCCCCCCCCCCCCCC(O)CCCCCC(=O)OC(=O)CCCCCCCCC.
What is the InChIKey of decanoyl 7-hydroxyoctacosanoate?
The InChIKey is MDGJLZAWBUYXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H74O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-24-25-28-32-36(39)33-29-27-31-35-38(41)42-37(40)34-30-26-23-10-8-6-4-2/h36,39H,3-35H2,1-2H3.
What are the key properties of decanoyl 7-hydroxyoctacosanoate?
decanoyl 7-hydroxyoctacosanoate has a molecular weight of 595.01 g/mol, XLogP of 12.33, 34 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for decanoyl 7-hydroxyoctacosanoate is sourced from PubChem (CID 91199944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).