2-chlorooctadecyl 12-hydroxyoctadecanoate

C36H71ClO3 — CID 155760407

IUPAC2-chlorooctadecyl 12-hydroxyoctadecanoate
SMILESCCCCCCCCCCCCCCCCC(Cl)COC(=O)CCCCCCCCCCC(O)CCCCCC
InChIInChI=1S/C36H71ClO3/c1-3-5-7-9-10-11-12-13-14-15-16-19-22-25-29-34(37)33-40-36(39)32-28-24-21-18-17-20-23-27-31-35(38)30-26-8-6-4-2/h34-35,38H,3-33H2,1-2H3
InChIKeyHUYRQSFQLFBQBG-UHFFFAOYSA-N
MW587.41 g/mol
LogP12.24
Rot. Bonds33

About 2-chlorooctadecyl 12-hydroxyoctadecanoate

2-chlorooctadecyl 12-hydroxyoctadecanoate (PubChem CID 155760407) has the molecular formula C36H71ClO3 and a molecular weight of 587.41 g/mol. Its IUPAC name is 2-chlorooctadecyl 12-hydroxyoctadecanoate.

Molecular Properties

Compound Name2-chlorooctadecyl 12-hydroxyoctadecanoate
PubChem CID155760407
Molecular FormulaC36H71ClO3
Molecular Weight587.41 g/mol
Exact Mass586.51
IUPAC Name2-chlorooctadecyl 12-hydroxyoctadecanoate
SMILESCCCCCCCCCCCCCCCCC(Cl)COC(=O)CCCCCCCCCCC(O)CCCCCC
InChIInChI=1S/C36H71ClO3/c1-3-5-7-9-10-11-12-13-14-15-16-19-22-25-29-34(37)33-40-36(39)32-28-24-21-18-17-20-23-27-31-35(38)30-26-8-6-4-2/h34-35,38H,3-33H2,1-2H3
InChIKeyHUYRQSFQLFBQBG-UHFFFAOYSA-N
XLogP12.24
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.41
LogP ≤ 512.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2-hydroxytriacontyl] (12S)-12-hydroxyoctadecanoate
CID 99712599
2-hydroxynonyl octanoate
CID 141214570
2-hydroxydodecyl hexadecanoate
CID 150178646
2-heptylundecyl 12-hydroxyoctadecanoate
CID 71587273
ethyl 9-hydroxyhexadecanoate
CID 129223650
2-hydroxyhexyl icosanoate
CID 178043502
ethyl hexanoate;icosan-9-ol
CID 170307384
6-(10-hydroxyoctadecanoyloxy)hexyl 10-hydroxyoctadecanoate
CID 87579324
[(12R)-12-hydroxyoctadecyl] docosanoate
CID 98048529
dotriacontyl 12-hydroxyoctadecanoate
CID 139650763
12-hydroxyoctadecyl octadecanoate
CID 87534486
octadecyl 13-hydroxyoctadecanoate
CID 139650754

Frequently Asked Questions

What is the IUPAC name of 2-chlorooctadecyl 12-hydroxyoctadecanoate?
The IUPAC name of 2-chlorooctadecyl 12-hydroxyoctadecanoate (CID 155760407) is 2-chlorooctadecyl 12-hydroxyoctadecanoate.
What is the SMILES notation for 2-chlorooctadecyl 12-hydroxyoctadecanoate?
The canonical SMILES for 2-chlorooctadecyl 12-hydroxyoctadecanoate is CCCCCCCCCCCCCCCCC(Cl)COC(=O)CCCCCCCCCCC(O)CCCCCC.
What is the InChIKey of 2-chlorooctadecyl 12-hydroxyoctadecanoate?
The InChIKey is HUYRQSFQLFBQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H71ClO3/c1-3-5-7-9-10-11-12-13-14-15-16-19-22-25-29-34(37)33-40-36(39)32-28-24-21-18-17-20-23-27-31-35(38)30-26-8-6-4-2/h34-35,38H,3-33H2,1-2H3.
What are the key properties of 2-chlorooctadecyl 12-hydroxyoctadecanoate?
2-chlorooctadecyl 12-hydroxyoctadecanoate has a molecular weight of 587.41 g/mol, XLogP of 12.24, 33 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chlorooctadecyl 12-hydroxyoctadecanoate is sourced from PubChem (CID 155760407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).