docosyl 12-hydroxyoctadecanoate

C40H80O3 — CID 3020031

IUPACdocosyl 12-hydroxyoctadecanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCC(O)CCCCCC
InChIInChI=1S/C40H80O3/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-24-27-30-34-38-43-40(42)37-33-29-26-23-22-25-28-32-36-39(41)35-31-8-6-4-2/h39,41H,3-38H2,1-2H3
InChIKeyFMFCOGKGIKFFSQ-UHFFFAOYSA-N
MW609.08 g/mol
LogP13.58
Rot. Bonds37

About docosyl 12-hydroxyoctadecanoate

docosyl 12-hydroxyoctadecanoate (PubChem CID 3020031) has the molecular formula C40H80O3 and a molecular weight of 609.08 g/mol. Its IUPAC name is docosyl 12-hydroxyoctadecanoate.

Molecular Properties

Compound Namedocosyl 12-hydroxyoctadecanoate
PubChem CID3020031
Molecular FormulaC40H80O3
Molecular Weight609.08 g/mol
Exact Mass608.61
IUPAC Namedocosyl 12-hydroxyoctadecanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCC(O)CCCCCC
InChIInChI=1S/C40H80O3/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-24-27-30-34-38-43-40(42)37-33-29-26-23-22-25-28-32-36-39(41)35-31-8-6-4-2/h39,41H,3-38H2,1-2H3
InChIKeyFMFCOGKGIKFFSQ-UHFFFAOYSA-N
XLogP13.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds37
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.08
LogP ≤ 513.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of docosyl 12-hydroxyoctadecanoate?
The IUPAC name of docosyl 12-hydroxyoctadecanoate (CID 3020031) is docosyl 12-hydroxyoctadecanoate.
What is the SMILES notation for docosyl 12-hydroxyoctadecanoate?
The canonical SMILES for docosyl 12-hydroxyoctadecanoate is CCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCC(O)CCCCCC.
What is the InChIKey of docosyl 12-hydroxyoctadecanoate?
The InChIKey is FMFCOGKGIKFFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H80O3/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-24-27-30-34-38-43-40(42)37-33-29-26-23-22-25-28-32-36-39(41)35-31-8-6-4-2/h39,41H,3-38H2,1-2H3.
What are the key properties of docosyl 12-hydroxyoctadecanoate?
docosyl 12-hydroxyoctadecanoate has a molecular weight of 609.08 g/mol, XLogP of 13.58, 37 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for docosyl 12-hydroxyoctadecanoate is sourced from PubChem (CID 3020031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).