2-octyldodecyl 12-hydroxyoctadecanoate

C38H76O3 — CID 53428244

IUPAC2-octyldodecyl 12-hydroxyoctadecanoate
SMILESCCCCCCCCCCC(CCCCCCCC)COC(=O)CCCCCCCCCCC(O)CCCCCC
InChIInChI=1S/C38H76O3/c1-4-7-10-13-15-18-22-26-31-36(30-25-21-14-11-8-5-2)35-41-38(40)34-29-24-20-17-16-19-23-28-33-37(39)32-27-12-9-6-3/h36-37,39H,4-35H2,1-3H3
InChIKeyGGFRVKGOEQKYKH-UHFFFAOYSA-N
MW581.02 g/mol
LogP12.66
Rot. Bonds34

About 2-octyldodecyl 12-hydroxyoctadecanoate

2-octyldodecyl 12-hydroxyoctadecanoate (PubChem CID 53428244) has the molecular formula C38H76O3 and a molecular weight of 581.02 g/mol. Its IUPAC name is 2-octyldodecyl 12-hydroxyoctadecanoate.

Molecular Properties

Compound Name2-octyldodecyl 12-hydroxyoctadecanoate
PubChem CID53428244
Molecular FormulaC38H76O3
Molecular Weight581.02 g/mol
Exact Mass580.58
IUPAC Name2-octyldodecyl 12-hydroxyoctadecanoate
SMILESCCCCCCCCCCC(CCCCCCCC)COC(=O)CCCCCCCCCCC(O)CCCCCC
InChIInChI=1S/C38H76O3/c1-4-7-10-13-15-18-22-26-31-36(30-25-21-14-11-8-5-2)35-41-38(40)34-29-24-20-17-16-19-23-28-33-37(39)32-27-12-9-6-3/h36-37,39H,4-35H2,1-3H3
InChIKeyGGFRVKGOEQKYKH-UHFFFAOYSA-N
XLogP12.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.02
LogP ≤ 512.66
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 2-octyldodecyl 12-hydroxyoctadecanoate?
The IUPAC name of 2-octyldodecyl 12-hydroxyoctadecanoate (CID 53428244) is 2-octyldodecyl 12-hydroxyoctadecanoate.
What is the SMILES notation for 2-octyldodecyl 12-hydroxyoctadecanoate?
The canonical SMILES for 2-octyldodecyl 12-hydroxyoctadecanoate is CCCCCCCCCCC(CCCCCCCC)COC(=O)CCCCCCCCCCC(O)CCCCCC.
What is the InChIKey of 2-octyldodecyl 12-hydroxyoctadecanoate?
The InChIKey is GGFRVKGOEQKYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H76O3/c1-4-7-10-13-15-18-22-26-31-36(30-25-21-14-11-8-5-2)35-41-38(40)34-29-24-20-17-16-19-23-28-33-37(39)32-27-12-9-6-3/h36-37,39H,4-35H2,1-3H3.
What are the key properties of 2-octyldodecyl 12-hydroxyoctadecanoate?
2-octyldodecyl 12-hydroxyoctadecanoate has a molecular weight of 581.02 g/mol, XLogP of 12.66, 34 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octyldodecyl 12-hydroxyoctadecanoate is sourced from PubChem (CID 53428244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).