methyl (2S,3R)-2,3-dihydroxyhexadecanoate

C17H34O4 — CID 101007980

IUPACmethyl (2S,3R)-2,3-dihydroxyhexadecanoate
SMILESCCCCCCCCCCCCC[C@@H](O)[C@H](O)C(=O)OC
InChIInChI=1S/C17H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(18)16(19)17(20)21-2/h15-16,18-19H,3-14H2,1-2H3/t15-,16+/m1/s1
InChIKeyXOZNUENWVRVWAV-CVEARBPZSA-N
MW302.46 g/mol
LogP3.58
Rot. Bonds14

About methyl (2S,3R)-2,3-dihydroxyhexadecanoate

methyl (2S,3R)-2,3-dihydroxyhexadecanoate (PubChem CID 101007980) has the molecular formula C17H34O4 and a molecular weight of 302.46 g/mol. Its IUPAC name is methyl (2S,3R)-2,3-dihydroxyhexadecanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-2,3-dihydroxyhexadecanoate
PubChem CID101007980
Molecular FormulaC17H34O4
Molecular Weight302.46 g/mol
Exact Mass302.25
IUPAC Namemethyl (2S,3R)-2,3-dihydroxyhexadecanoate
SMILESCCCCCCCCCCCCC[C@@H](O)[C@H](O)C(=O)OC
InChIInChI=1S/C17H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(18)16(19)17(20)21-2/h15-16,18-19H,3-14H2,1-2H3/t15-,16+/m1/s1
InChIKeyXOZNUENWVRVWAV-CVEARBPZSA-N
XLogP3.58
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 53.58
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 (2S,3R)-2,3-dihydroxydodecanoate
CID 11806949
ethyl (2R,3S)-2,3-dihydroxydecanoate
CID 11107207
2,3-dihydroxynonadecanoyl 2,3-dihydroxynonadecanoate
CID 87065698
methyl 2,3,18-trihydroxyoctadecanoate
CID 174616896
propyl 2,3-dihydroxyoctadecanoate
CID 87250808
methyl 3-bromo-2-hydroxyhexadecanoate
CID 71429988
methyl (2S,3S)-2-fluoro-3-hydroxyhexadecanoate
CID 51042609
methyl (2R)-2-methyltetradecanoate
CID 163045577
methyl (2R)-2-methylnonanoate
CID 12525305
methyl (2S)-2-methylnonanoate
CID 12525304
methyl 2-undecyltridecanoate
CID 176610383
methyl (2S)-2-hydroxyheptanoate
CID 71444954

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2,3-dihydroxyhexadecanoate?
The IUPAC name of methyl (2S,3R)-2,3-dihydroxyhexadecanoate (CID 101007980) is methyl (2S,3R)-2,3-dihydroxyhexadecanoate.
What is the SMILES notation for methyl (2S,3R)-2,3-dihydroxyhexadecanoate?
The canonical SMILES for methyl (2S,3R)-2,3-dihydroxyhexadecanoate is CCCCCCCCCCCCC[C@@H](O)[C@H](O)C(=O)OC.
What is the InChIKey of methyl (2S,3R)-2,3-dihydroxyhexadecanoate?
The InChIKey is XOZNUENWVRVWAV-CVEARBPZSA-N. The full InChI is InChI=1S/C17H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(18)16(19)17(20)21-2/h15-16,18-19H,3-14H2,1-2H3/t15-,16+/m1/s1.
What are the key properties of methyl (2S,3R)-2,3-dihydroxyhexadecanoate?
methyl (2S,3R)-2,3-dihydroxyhexadecanoate has a molecular weight of 302.46 g/mol, XLogP of 3.58, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2,3-dihydroxyhexadecanoate is sourced from PubChem (CID 101007980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).