dodecanoyl 12-hydroxyoctadecanoate

C30H58O4 — CID 88699901

IUPACdodecanoyl 12-hydroxyoctadecanoate
SMILESCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCC(O)CCCCCC
InChIInChI=1S/C30H58O4/c1-3-5-7-9-10-11-15-18-22-26-29(32)34-30(33)27-23-19-16-13-12-14-17-21-25-28(31)24-20-8-6-4-2/h28,31H,3-27H2,1-2H3
InChIKeyKCRVGRXXVYPQIP-UHFFFAOYSA-N
MW482.79 g/mol
LogP9.21
Rot. Bonds26

About dodecanoyl 12-hydroxyoctadecanoate

dodecanoyl 12-hydroxyoctadecanoate (PubChem CID 88699901) has the molecular formula C30H58O4 and a molecular weight of 482.79 g/mol. Its IUPAC name is dodecanoyl 12-hydroxyoctadecanoate.

Molecular Properties

Compound Namedodecanoyl 12-hydroxyoctadecanoate
PubChem CID88699901
Molecular FormulaC30H58O4
Molecular Weight482.79 g/mol
Exact Mass482.43
IUPAC Namedodecanoyl 12-hydroxyoctadecanoate
SMILESCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCC(O)CCCCCC
InChIInChI=1S/C30H58O4/c1-3-5-7-9-10-11-15-18-22-26-29(32)34-30(33)27-23-19-16-13-12-14-17-21-25-28(31)24-20-8-6-4-2/h28,31H,3-27H2,1-2H3
InChIKeyKCRVGRXXVYPQIP-UHFFFAOYSA-N
XLogP9.21
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.79
LogP ≤ 59.21
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
hexadecanoyl 9-hydroxyheptadecanoate
CID 150036681
10-hydroxyhexadecanoyl 12-hydroxydocosanoate
CID 174632216
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 dodecanoyl 12-hydroxyoctadecanoate?
The IUPAC name of dodecanoyl 12-hydroxyoctadecanoate (CID 88699901) is dodecanoyl 12-hydroxyoctadecanoate.
What is the SMILES notation for dodecanoyl 12-hydroxyoctadecanoate?
The canonical SMILES for dodecanoyl 12-hydroxyoctadecanoate is CCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCC(O)CCCCCC.
What is the InChIKey of dodecanoyl 12-hydroxyoctadecanoate?
The InChIKey is KCRVGRXXVYPQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58O4/c1-3-5-7-9-10-11-15-18-22-26-29(32)34-30(33)27-23-19-16-13-12-14-17-21-25-28(31)24-20-8-6-4-2/h28,31H,3-27H2,1-2H3.
What are the key properties of dodecanoyl 12-hydroxyoctadecanoate?
dodecanoyl 12-hydroxyoctadecanoate has a molecular weight of 482.79 g/mol, XLogP of 9.21, 26 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecanoyl 12-hydroxyoctadecanoate is sourced from PubChem (CID 88699901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).