methyl (12R,13S)-12,13-dihydroxyoctadecanoate

C19H38O4 — CID 101047817

IUPACmethyl (12R,13S)-12,13-dihydroxyoctadecanoate
SMILESCCCCC[C@H](O)[C@H](O)CCCCCCCCCCC(=O)OC
InChIInChI=1S/C19H38O4/c1-3-4-11-14-17(20)18(21)15-12-9-7-5-6-8-10-13-16-19(22)23-2/h17-18,20-21H,3-16H2,1-2H3/t17-,18+/m0/s1
InChIKeyJPBCUQDGYLIOKA-ZWKOTPCHSA-N
MW330.51 g/mol
LogP4.36
Rot. Bonds16

About methyl (12R,13S)-12,13-dihydroxyoctadecanoate

methyl (12R,13S)-12,13-dihydroxyoctadecanoate (PubChem CID 101047817) has the molecular formula C19H38O4 and a molecular weight of 330.51 g/mol. Its IUPAC name is methyl (12R,13S)-12,13-dihydroxyoctadecanoate.

Molecular Properties

Compound Namemethyl (12R,13S)-12,13-dihydroxyoctadecanoate
PubChem CID101047817
Molecular FormulaC19H38O4
Molecular Weight330.51 g/mol
Exact Mass330.28
IUPAC Namemethyl (12R,13S)-12,13-dihydroxyoctadecanoate
SMILESCCCCC[C@H](O)[C@H](O)CCCCCCCCCCC(=O)OC
InChIInChI=1S/C19H38O4/c1-3-4-11-14-17(20)18(21)15-12-9-7-5-6-8-10-13-16-19(22)23-2/h17-18,20-21H,3-16H2,1-2H3/t17-,18+/m0/s1
InChIKeyJPBCUQDGYLIOKA-ZWKOTPCHSA-N
XLogP4.36
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.51
LogP ≤ 54.36
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

methyl (12R)-9,10,12-trihydroxyoctadecanoate
CID 164820863
methyl (9R)-9-hydroxydocosanoate
CID 134814034
methyl 8-hydroxyhexadecanoate
CID 11323641
methyl 9-hydroxyoctadecanoate
CID 593159
methyl 9,10-dihydroxydodecanoate
CID 15693504
methyl (11S)-11-hydroxyhexadecanoate
CID 10493478
methyl (9S,10S)-10-fluoro-9-hydroxyoctadecanoate
CID 10675909
methyl (12S,15S)-12,15-dihydroxydocosanoate
CID 10475282
methyl heptadecanoate
CID 15609
methyl heptanoate
CID 7826
methyl octadecanoate;methyl octanoate
CID 157178883
methyl tetradecanoate
CID 89052795

Frequently Asked Questions

What is the IUPAC name of methyl (12R,13S)-12,13-dihydroxyoctadecanoate?
The IUPAC name of methyl (12R,13S)-12,13-dihydroxyoctadecanoate (CID 101047817) is methyl (12R,13S)-12,13-dihydroxyoctadecanoate.
What is the SMILES notation for methyl (12R,13S)-12,13-dihydroxyoctadecanoate?
The canonical SMILES for methyl (12R,13S)-12,13-dihydroxyoctadecanoate is CCCCC[C@H](O)[C@H](O)CCCCCCCCCCC(=O)OC.
What is the InChIKey of methyl (12R,13S)-12,13-dihydroxyoctadecanoate?
The InChIKey is JPBCUQDGYLIOKA-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H38O4/c1-3-4-11-14-17(20)18(21)15-12-9-7-5-6-8-10-13-16-19(22)23-2/h17-18,20-21H,3-16H2,1-2H3/t17-,18+/m0/s1.
What are the key properties of methyl (12R,13S)-12,13-dihydroxyoctadecanoate?
methyl (12R,13S)-12,13-dihydroxyoctadecanoate has a molecular weight of 330.51 g/mol, XLogP of 4.36, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (12R,13S)-12,13-dihydroxyoctadecanoate is sourced from PubChem (CID 101047817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).