methyl (12R)-9,10,12-trihydroxyoctadecanoate

C19H38O5 — CID 164820863

IUPACmethyl (12R)-9,10,12-trihydroxyoctadecanoate
SMILESCCCCCC[C@@H](O)CC(O)C(O)CCCCCCCC(=O)OC
InChIInChI=1S/C19H38O5/c1-3-4-5-9-12-16(20)15-18(22)17(21)13-10-7-6-8-11-14-19(23)24-2/h16-18,20-22H,3-15H2,1-2H3/t16-,17?,18?/m1/s1
InChIKeyWHMMVHORNLUTCC-WWDZGPRUSA-N
MW346.51 g/mol
LogP3.33
Rot. Bonds16

About methyl (12R)-9,10,12-trihydroxyoctadecanoate

methyl (12R)-9,10,12-trihydroxyoctadecanoate (PubChem CID 164820863) has the molecular formula C19H38O5 and a molecular weight of 346.51 g/mol. Its IUPAC name is methyl (12R)-9,10,12-trihydroxyoctadecanoate.

Molecular Properties

Compound Namemethyl (12R)-9,10,12-trihydroxyoctadecanoate
PubChem CID164820863
Molecular FormulaC19H38O5
Molecular Weight346.51 g/mol
Exact Mass346.27
IUPAC Namemethyl (12R)-9,10,12-trihydroxyoctadecanoate
SMILESCCCCCC[C@@H](O)CC(O)C(O)CCCCCCCC(=O)OC
InChIInChI=1S/C19H38O5/c1-3-4-5-9-12-16(20)15-18(22)17(21)13-10-7-6-8-11-14-19(23)24-2/h16-18,20-22H,3-15H2,1-2H3/t16-,17?,18?/m1/s1
InChIKeyWHMMVHORNLUTCC-WWDZGPRUSA-N
XLogP3.33
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
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 (12R,13S)-12,13-dihydroxyoctadecanoate
CID 101047817
methyl (9R)-9-hydroxydocosanoate
CID 134814034
methyl 8-hydroxyhexadecanoate
CID 11323641
methyl 9-hydroxyoctadecanoate
CID 593159
methyl (11S)-11-hydroxyhexadecanoate
CID 10493478
methyl (12S,15S)-12,15-dihydroxydocosanoate
CID 10475282
methyl 9,16-dihydroxyhexadecanoate;methyl 10,16-dihydroxyhexadecanoate;methyl (Z)-hexadec-9-enoate;methyl (E)-hexadec-9-enoate;methyl 16-hydroxyhexadecanoate;methyl (Z)-16-hydroxyhexadec-9-enoate;methyl (E)-16-hydroxyhexadec-9-enoate;methyl 9,10,16-trihydroxyhexadecanoate
CID 160677125
(7R,8S,10S)-nonacosane-7,8,10-triol
CID 163189131
methyl 4-hydroxyoctadecanoate
CID 559005
methyl 9,10-dihydroxydodecanoate
CID 15693504
methyl (9S,10S)-10-fluoro-9-hydroxyoctadecanoate
CID 10675909
methyl 10-hydroxy-12-oxooctadecanoate
CID 101174504

Frequently Asked Questions

What is the IUPAC name of methyl (12R)-9,10,12-trihydroxyoctadecanoate?
The IUPAC name of methyl (12R)-9,10,12-trihydroxyoctadecanoate (CID 164820863) is methyl (12R)-9,10,12-trihydroxyoctadecanoate.
What is the SMILES notation for methyl (12R)-9,10,12-trihydroxyoctadecanoate?
The canonical SMILES for methyl (12R)-9,10,12-trihydroxyoctadecanoate is CCCCCC[C@@H](O)CC(O)C(O)CCCCCCCC(=O)OC.
What is the InChIKey of methyl (12R)-9,10,12-trihydroxyoctadecanoate?
The InChIKey is WHMMVHORNLUTCC-WWDZGPRUSA-N. The full InChI is InChI=1S/C19H38O5/c1-3-4-5-9-12-16(20)15-18(22)17(21)13-10-7-6-8-11-14-19(23)24-2/h16-18,20-22H,3-15H2,1-2H3/t16-,17?,18?/m1/s1.
What are the key properties of methyl (12R)-9,10,12-trihydroxyoctadecanoate?
methyl (12R)-9,10,12-trihydroxyoctadecanoate has a molecular weight of 346.51 g/mol, XLogP of 3.33, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (12R)-9,10,12-trihydroxyoctadecanoate is sourced from PubChem (CID 164820863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).