(3-hydroxy-2-methylpropyl) 18-hydroxyoctadecanoate

C22H44O4 — CID 134251650

IUPAC(3-hydroxy-2-methylpropyl) 18-hydroxyoctadecanoate
SMILESCC(CO)COC(=O)CCCCCCCCCCCCCCCCCO
InChIInChI=1S/C22H44O4/c1-21(19-24)20-26-22(25)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-23/h21,23-24H,2-20H2,1H3
InChIKeySXGHCROFOUQGNK-UHFFFAOYSA-N
MW372.59 g/mol
LogP5.39
Rot. Bonds20

About (3-hydroxy-2-methylpropyl) 18-hydroxyoctadecanoate

(3-hydroxy-2-methylpropyl) 18-hydroxyoctadecanoate (PubChem CID 134251650) has the molecular formula C22H44O4 and a molecular weight of 372.59 g/mol. Its IUPAC name is (3-hydroxy-2-methylpropyl) 18-hydroxyoctadecanoate.

Molecular Properties

Compound Name(3-hydroxy-2-methylpropyl) 18-hydroxyoctadecanoate
PubChem CID134251650
Molecular FormulaC22H44O4
Molecular Weight372.59 g/mol
Exact Mass372.32
IUPAC Name(3-hydroxy-2-methylpropyl) 18-hydroxyoctadecanoate
SMILESCC(CO)COC(=O)CCCCCCCCCCCCCCCCCO
InChIInChI=1S/C22H44O4/c1-21(19-24)20-26-22(25)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-23/h21,23-24H,2-20H2,1H3
InChIKeySXGHCROFOUQGNK-UHFFFAOYSA-N
XLogP5.39
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.59
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(3-hydroxy-2-methylpropyl) butanedioate
CID 58942758
[(2R)-2,3-dihydroxypropyl] 34-hydroxytetratriacontanoate
CID 162985486
(3-hydroxy-2-methylpropyl) 9,10-dihydroxyoctadecanoate
CID 134251653
(3-decanoyloxy-2-methylpropyl) dodecanoate
CID 178043499
bis(2-methylpentyl) heptanedioate
CID 91718408
butane-1,4-diol;2-octanoyloxypropyl octanoate
CID 160752917
bis(2,5-dimethylhexyl) hexanedioate
CID 155755253
2-methylundecyl undecanoate
CID 71429255
1-hydroxypropan-2-yl 6-hydroxyhexanoate
CID 58519851
2-octyldodecyl 18-hydroxyoctadecanoate
CID 87278685
bis(2,3-dihydroxypropyl) icosanedioate
CID 14631093
bis(4-hydroxybutyl) octanedioate
CID 58519863

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2-methylpropyl) 18-hydroxyoctadecanoate?
The IUPAC name of (3-hydroxy-2-methylpropyl) 18-hydroxyoctadecanoate (CID 134251650) is (3-hydroxy-2-methylpropyl) 18-hydroxyoctadecanoate.
What is the SMILES notation for (3-hydroxy-2-methylpropyl) 18-hydroxyoctadecanoate?
The canonical SMILES for (3-hydroxy-2-methylpropyl) 18-hydroxyoctadecanoate is CC(CO)COC(=O)CCCCCCCCCCCCCCCCCO.
What is the InChIKey of (3-hydroxy-2-methylpropyl) 18-hydroxyoctadecanoate?
The InChIKey is SXGHCROFOUQGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O4/c1-21(19-24)20-26-22(25)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-23/h21,23-24H,2-20H2,1H3.
What are the key properties of (3-hydroxy-2-methylpropyl) 18-hydroxyoctadecanoate?
(3-hydroxy-2-methylpropyl) 18-hydroxyoctadecanoate has a molecular weight of 372.59 g/mol, XLogP of 5.39, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2-methylpropyl) 18-hydroxyoctadecanoate is sourced from PubChem (CID 134251650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).