(3-hydroxy-2-methylpropyl) 9,10-dihydroxyoctadecanoate

C22H44O5 — CID 134251653

IUPAC(3-hydroxy-2-methylpropyl) 9,10-dihydroxyoctadecanoate
SMILESCCCCCCCCC(O)C(O)CCCCCCCC(=O)OCC(C)CO
InChIInChI=1S/C22H44O5/c1-3-4-5-6-8-11-14-20(24)21(25)15-12-9-7-10-13-16-22(26)27-18-19(2)17-23/h19-21,23-25H,3-18H2,1-2H3
InChIKeyWRKPRAYYVMHQPK-UHFFFAOYSA-N
MW388.59 g/mol
LogP4.36
Rot. Bonds19

About (3-hydroxy-2-methylpropyl) 9,10-dihydroxyoctadecanoate

(3-hydroxy-2-methylpropyl) 9,10-dihydroxyoctadecanoate (PubChem CID 134251653) has the molecular formula C22H44O5 and a molecular weight of 388.59 g/mol. Its IUPAC name is (3-hydroxy-2-methylpropyl) 9,10-dihydroxyoctadecanoate.

Molecular Properties

Compound Name(3-hydroxy-2-methylpropyl) 9,10-dihydroxyoctadecanoate
PubChem CID134251653
Molecular FormulaC22H44O5
Molecular Weight388.59 g/mol
Exact Mass388.32
IUPAC Name(3-hydroxy-2-methylpropyl) 9,10-dihydroxyoctadecanoate
SMILESCCCCCCCCC(O)C(O)CCCCCCCC(=O)OCC(C)CO
InChIInChI=1S/C22H44O5/c1-3-4-5-6-8-11-14-20(24)21(25)15-12-9-7-10-13-16-22(26)27-18-19(2)17-23/h19-21,23-25H,3-18H2,1-2H3
InChIKeyWRKPRAYYVMHQPK-UHFFFAOYSA-N
XLogP4.36
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.59
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methylundecyl undecanoate
CID 71429255
[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 9,10-dihydroxyoctadecanoate
CID 71547441
[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] 9,10-dihydroxyoctadecanoate;[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 9,10-dihydroxyoctadecanoate
CID 158014556
(3-decanoyloxy-2-methylpropyl) dodecanoate
CID 178043499
bis(2-methylnonyl) butanedioate
CID 87342717
[3-(9,10-dihydroxydecanoyloxy)-2-heptadecanoyloxypropyl] 9,10-dihydroxyoctadecanoate
CID 118408449
(3-hydroxy-2-methylpropyl) 18-hydroxyoctadecanoate
CID 134251650
[(2R)-2-hydroxy-3-(10-methyldodecanoyloxy)propyl] tridecanoate
CID 131799494
[(2R)-2-hydroxy-3-(14-methylhexadecanoyloxy)propyl] nonadecanoate
CID 131800137
[(2S)-2-hydroxy-3-tetradecanoyloxypropyl] 14-methylhexadecanoate
CID 131799700
[(2R)-2-hydroxy-3-(12-methyltetradecanoyloxy)propyl] hexadecanoate
CID 131799820
[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] 14-methylhexadecanoate
CID 131800082

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2-methylpropyl) 9,10-dihydroxyoctadecanoate?
The IUPAC name of (3-hydroxy-2-methylpropyl) 9,10-dihydroxyoctadecanoate (CID 134251653) is (3-hydroxy-2-methylpropyl) 9,10-dihydroxyoctadecanoate.
What is the SMILES notation for (3-hydroxy-2-methylpropyl) 9,10-dihydroxyoctadecanoate?
The canonical SMILES for (3-hydroxy-2-methylpropyl) 9,10-dihydroxyoctadecanoate is CCCCCCCCC(O)C(O)CCCCCCCC(=O)OCC(C)CO.
What is the InChIKey of (3-hydroxy-2-methylpropyl) 9,10-dihydroxyoctadecanoate?
The InChIKey is WRKPRAYYVMHQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O5/c1-3-4-5-6-8-11-14-20(24)21(25)15-12-9-7-10-13-16-22(26)27-18-19(2)17-23/h19-21,23-25H,3-18H2,1-2H3.
What are the key properties of (3-hydroxy-2-methylpropyl) 9,10-dihydroxyoctadecanoate?
(3-hydroxy-2-methylpropyl) 9,10-dihydroxyoctadecanoate has a molecular weight of 388.59 g/mol, XLogP of 4.36, 19 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2-methylpropyl) 9,10-dihydroxyoctadecanoate is sourced from PubChem (CID 134251653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).