octadecyl 2-hydroxydocosanoate

C40H80O3 — CID 22753830

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

About octadecyl 2-hydroxydocosanoate

octadecyl 2-hydroxydocosanoate (PubChem CID 22753830) has the molecular formula C40H80O3 and a molecular weight of 609.08 g/mol. Its IUPAC name is octadecyl 2-hydroxydocosanoate.

Molecular Properties

Compound Nameoctadecyl 2-hydroxydocosanoate
PubChem CID22753830
Molecular FormulaC40H80O3
Molecular Weight609.08 g/mol
Exact Mass608.61
IUPAC Nameoctadecyl 2-hydroxydocosanoate
SMILESCCCCCCCCCCCCCCCCCCCCC(O)C(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C40H80O3/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39(41)40(42)43-38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h39,41H,3-38H2,1-2H3
InChIKeyQTTFXJBFLRTASV-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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Related Compounds

octacosyl 2-hydroxyoctadecanoate
CID 152554946
5-hydroxyoctacosyl 2-hydroxyoctadecanoate
CID 160811798
hexyl 2-hydroxyhexanoate;hydrochloride
CID 174906603
8-hydroxyoctyl 2-hydroxyoctadecanoate
CID 88959227
ethyl (2S)-2-hydroxytetracosanoate
CID 98049873
ethyl 2-hydroxyheptanoate
CID 12743783
tetradecyl 2,3-dihydroxypropanoate
CID 23624049
tridecyl 2,3-dihydroxypropanoate
CID 141488973
3-hydroxy-4-icosoxy-4-oxobutanoic acid
CID 150309299
decyl 2-octyltetradecanoate
CID 87368194
decyl 2-hexylpentadecanoate
CID 175318740
tridecyl 2-hexadecylicosanoate
CID 159510432

Frequently Asked Questions

What is the IUPAC name of octadecyl 2-hydroxydocosanoate?
The IUPAC name of octadecyl 2-hydroxydocosanoate (CID 22753830) is octadecyl 2-hydroxydocosanoate.
What is the SMILES notation for octadecyl 2-hydroxydocosanoate?
The canonical SMILES for octadecyl 2-hydroxydocosanoate is CCCCCCCCCCCCCCCCCCCCC(O)C(=O)OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of octadecyl 2-hydroxydocosanoate?
The InChIKey is QTTFXJBFLRTASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H80O3/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39(41)40(42)43-38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h39,41H,3-38H2,1-2H3.
What are the key properties of octadecyl 2-hydroxydocosanoate?
octadecyl 2-hydroxydocosanoate 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 octadecyl 2-hydroxydocosanoate is sourced from PubChem (CID 22753830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).