octyl 2-dodecyl-2-hydroxyoctadecanoate

C38H76O3 — CID 87083782

IUPACoctyl 2-dodecyl-2-hydroxyoctadecanoate
SMILESCCCCCCCCCCCCCCCCC(O)(CCCCCCCCCCCC)C(=O)OCCCCCCCC
InChIInChI=1S/C38H76O3/c1-4-7-10-13-16-18-20-21-22-23-25-27-29-32-35-38(40,37(39)41-36-33-30-15-12-9-6-3)34-31-28-26-24-19-17-14-11-8-5-2/h40H,4-36H2,1-3H3
InChIKeyXBGBSBQGXFVTOV-UHFFFAOYSA-N
MW581.02 g/mol
LogP12.80
Rot. Bonds34

About octyl 2-dodecyl-2-hydroxyoctadecanoate

octyl 2-dodecyl-2-hydroxyoctadecanoate (PubChem CID 87083782) has the molecular formula C38H76O3 and a molecular weight of 581.02 g/mol. Its IUPAC name is octyl 2-dodecyl-2-hydroxyoctadecanoate.

Molecular Properties

Compound Nameoctyl 2-dodecyl-2-hydroxyoctadecanoate
PubChem CID87083782
Molecular FormulaC38H76O3
Molecular Weight581.02 g/mol
Exact Mass580.58
IUPAC Nameoctyl 2-dodecyl-2-hydroxyoctadecanoate
SMILESCCCCCCCCCCCCCCCCC(O)(CCCCCCCCCCCC)C(=O)OCCCCCCCC
InChIInChI=1S/C38H76O3/c1-4-7-10-13-16-18-20-21-22-23-25-27-29-32-35-38(40,37(39)41-36-33-30-15-12-9-6-3)34-31-28-26-24-19-17-14-11-8-5-2/h40H,4-36H2,1-3H3
InChIKeyXBGBSBQGXFVTOV-UHFFFAOYSA-N
XLogP12.80
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 ≤ 512.80
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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Related Compounds

hexyl 2-ethyl-2-hydroxyoctadecanoate
CID 87284939
pentyl 2-ethyl-2-hydroxypentanoate
CID 174930483
octyl 2,2-dioctyldecanoate
CID 90110447
hexyl 2,2-dihexyloctanoate
CID 90110386
tridecyl 2,2-di(tridecyl)hexadecanoate
CID 175533725
triundecyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 121388150
decyl 2-methyl-2-pentyltetradecanoate
CID 175595411
azane;hexyl 2,2-dihexyloctanoate
CID 90110385
undecyl 2-methyl-2-nonyltridecanoate
CID 175595362
2-O-butyl 1-O,3-O-diheptyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 126563397
tridecyl 2-butyl-2-methyldecanoate
CID 175549124
tetradecyl 2-butyl-2-methyldecanoate
CID 175595396

Frequently Asked Questions

What is the IUPAC name of octyl 2-dodecyl-2-hydroxyoctadecanoate?
The IUPAC name of octyl 2-dodecyl-2-hydroxyoctadecanoate (CID 87083782) is octyl 2-dodecyl-2-hydroxyoctadecanoate.
What is the SMILES notation for octyl 2-dodecyl-2-hydroxyoctadecanoate?
The canonical SMILES for octyl 2-dodecyl-2-hydroxyoctadecanoate is CCCCCCCCCCCCCCCCC(O)(CCCCCCCCCCCC)C(=O)OCCCCCCCC.
What is the InChIKey of octyl 2-dodecyl-2-hydroxyoctadecanoate?
The InChIKey is XBGBSBQGXFVTOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H76O3/c1-4-7-10-13-16-18-20-21-22-23-25-27-29-32-35-38(40,37(39)41-36-33-30-15-12-9-6-3)34-31-28-26-24-19-17-14-11-8-5-2/h40H,4-36H2,1-3H3.
What are the key properties of octyl 2-dodecyl-2-hydroxyoctadecanoate?
octyl 2-dodecyl-2-hydroxyoctadecanoate has a molecular weight of 581.02 g/mol, XLogP of 12.80, 34 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-dodecyl-2-hydroxyoctadecanoate is sourced from PubChem (CID 87083782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).