methyl 2,3,18-trihydroxyoctadecanoate

C19H38O5 — CID 174616896

IUPACmethyl 2,3,18-trihydroxyoctadecanoate
SMILESCOC(=O)C(O)C(O)CCCCCCCCCCCCCCCO
InChIInChI=1S/C19H38O5/c1-24-19(23)18(22)17(21)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-20/h17-18,20-22H,2-16H2,1H3
InChIKeyNIXMDWPVKNHEES-UHFFFAOYSA-N
MW346.51 g/mol
LogP3.33
Rot. Bonds17

About methyl 2,3,18-trihydroxyoctadecanoate

methyl 2,3,18-trihydroxyoctadecanoate (PubChem CID 174616896) has the molecular formula C19H38O5 and a molecular weight of 346.51 g/mol. Its IUPAC name is methyl 2,3,18-trihydroxyoctadecanoate.

Molecular Properties

Compound Namemethyl 2,3,18-trihydroxyoctadecanoate
PubChem CID174616896
Molecular FormulaC19H38O5
Molecular Weight346.51 g/mol
Exact Mass346.27
IUPAC Namemethyl 2,3,18-trihydroxyoctadecanoate
SMILESCOC(=O)C(O)C(O)CCCCCCCCCCCCCCCO
InChIInChI=1S/C19H38O5/c1-24-19(23)18(22)17(21)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-20/h17-18,20-22H,2-16H2,1H3
InChIKeyNIXMDWPVKNHEES-UHFFFAOYSA-N
XLogP3.33
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.51
LogP ≤ 53.33
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

methyl (2S,3R)-2,3-dihydroxydodecanoate
CID 11806949
methyl (2S,3R)-2,3-dihydroxyhexadecanoate
CID 101007980
1,2-dihydroxypropan-2-yl 2,3,16-trihydroxyhexadecanoate
CID 175402679
methyl (9R,10R)-9,10,16-trihydroxyhexadecanoate
CID 10687049
(3S)-2,3,7-trihydroxyheptanamide
CID 175399258
methyl (2R)-2-amino-6-hydroxyhexanoate
CID 129365766
ethyl (2R,3S)-2,3-dihydroxydecanoate
CID 11107207
methyl 6-hydroxy-2-propylhexanoate
CID 176968447
2,3-dihydroxynonadecanoyl 2,3-dihydroxynonadecanoate
CID 87065698
methyl 9,18-dihydroxy-10-methoxyoctadecanoate
CID 162861022
tridecane-1,4,5,13-tetrol
CID 57164237
methyl (2R,3R)-4-chloro-2,3-dihydroxybutanoate
CID 24857982

Frequently Asked Questions

What is the IUPAC name of methyl 2,3,18-trihydroxyoctadecanoate?
The IUPAC name of methyl 2,3,18-trihydroxyoctadecanoate (CID 174616896) is methyl 2,3,18-trihydroxyoctadecanoate.
What is the SMILES notation for methyl 2,3,18-trihydroxyoctadecanoate?
The canonical SMILES for methyl 2,3,18-trihydroxyoctadecanoate is COC(=O)C(O)C(O)CCCCCCCCCCCCCCCO.
What is the InChIKey of methyl 2,3,18-trihydroxyoctadecanoate?
The InChIKey is NIXMDWPVKNHEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O5/c1-24-19(23)18(22)17(21)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-20/h17-18,20-22H,2-16H2,1H3.
What are the key properties of methyl 2,3,18-trihydroxyoctadecanoate?
methyl 2,3,18-trihydroxyoctadecanoate has a molecular weight of 346.51 g/mol, XLogP of 3.33, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3,18-trihydroxyoctadecanoate is sourced from PubChem (CID 174616896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).