methyl (2R,3S)-3-acetyloxy-2-tetradecyloctadecanoate

C35H68O4 — CID 162879731

IUPACmethyl (2R,3S)-3-acetyloxy-2-tetradecyloctadecanoate
SMILESCCCCCCCCCCCCCCC[C@H](OC(C)=O)[C@@H](CCCCCCCCCCCCCC)C(=O)OC
InChIInChI=1S/C35H68O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34(39-32(3)36)33(35(37)38-4)30-28-26-24-22-20-18-16-14-12-10-8-6-2/h33-34H,5-31H2,1-4H3/t33-,34+/m1/s1
InChIKeyAZDZLPIIXSPBJC-NOCHOARKSA-N
MW552.93 g/mol
LogP11.28
Rot. Bonds30

About methyl (2R,3S)-3-acetyloxy-2-tetradecyloctadecanoate

methyl (2R,3S)-3-acetyloxy-2-tetradecyloctadecanoate (PubChem CID 162879731) has the molecular formula C35H68O4 and a molecular weight of 552.93 g/mol. Its IUPAC name is methyl (2R,3S)-3-acetyloxy-2-tetradecyloctadecanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-acetyloxy-2-tetradecyloctadecanoate
PubChem CID162879731
Molecular FormulaC35H68O4
Molecular Weight552.93 g/mol
Exact Mass552.51
IUPAC Namemethyl (2R,3S)-3-acetyloxy-2-tetradecyloctadecanoate
SMILESCCCCCCCCCCCCCCC[C@H](OC(C)=O)[C@@H](CCCCCCCCCCCCCC)C(=O)OC
InChIInChI=1S/C35H68O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34(39-32(3)36)33(35(37)38-4)30-28-26-24-22-20-18-16-14-12-10-8-6-2/h33-34H,5-31H2,1-4H3/t33-,34+/m1/s1
InChIKeyAZDZLPIIXSPBJC-NOCHOARKSA-N
XLogP11.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.93
LogP ≤ 511.28
H-Bond Donors ≤ 50
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)-2-[(1S)-1-acetyloxydecyl]hexadecanoate
CID 162921149
methyl (Z,2R)-2-[(1S)-1-acetyloxyhexadecyl]octadec-9-enoate
CID 162960576
methyl 3-acetyloxy-2-dodecyloctadec-11-enoate
CID 163036755
methyl (2S,3S)-3-acetyloxy-2-tetradecyloctadec-11-enoate
CID 162959181
methyl (2R)-2-[(1R)-1-acetyloxy-11-oxoundecyl]hexacosanoate
CID 11377189
dimethyl 2,3-dihexadecylbutanedioate
CID 141293335
methyl 2-propan-2-yltetradecanoate
CID 118450856
methyl 9,10-diacetyloxyoctadecanoate
CID 14345254
methyl (2R)-2-[(1R)-1-acetyloxy-17-[(1S,2R)-2-[(2S)-22-methyl-21-oxotetracontan-2-yl]cyclopropyl]heptadecyl]hexacosanoate
CID 102099429
methyl 2-[(1R)-1-acetyloxy-16-[(1R,2S)-2-[(19S,20S)-19-hydroxy-20-methyloctatriacontyl]cyclopropyl]octadecyl]hexacosanoate
CID 87200683
[(5R,6S)-5-hydroxyhexadecan-6-yl] acetate
CID 142709765
3-hydroxyhexadecan-4-yl acetate
CID 59845354

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-acetyloxy-2-tetradecyloctadecanoate?
The IUPAC name of methyl (2R,3S)-3-acetyloxy-2-tetradecyloctadecanoate (CID 162879731) is methyl (2R,3S)-3-acetyloxy-2-tetradecyloctadecanoate.
What is the SMILES notation for methyl (2R,3S)-3-acetyloxy-2-tetradecyloctadecanoate?
The canonical SMILES for methyl (2R,3S)-3-acetyloxy-2-tetradecyloctadecanoate is CCCCCCCCCCCCCCC[C@H](OC(C)=O)[C@@H](CCCCCCCCCCCCCC)C(=O)OC.
What is the InChIKey of methyl (2R,3S)-3-acetyloxy-2-tetradecyloctadecanoate?
The InChIKey is AZDZLPIIXSPBJC-NOCHOARKSA-N. The full InChI is InChI=1S/C35H68O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34(39-32(3)36)33(35(37)38-4)30-28-26-24-22-20-18-16-14-12-10-8-6-2/h33-34H,5-31H2,1-4H3/t33-,34+/m1/s1.
What are the key properties of methyl (2R,3S)-3-acetyloxy-2-tetradecyloctadecanoate?
methyl (2R,3S)-3-acetyloxy-2-tetradecyloctadecanoate has a molecular weight of 552.93 g/mol, XLogP of 11.28, 30 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-acetyloxy-2-tetradecyloctadecanoate is sourced from PubChem (CID 162879731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).