methyl (2S,3S)-3-acetyloxy-2-tetradecyloctadec-11-enoate

C35H66O4 — CID 162959181

IUPACmethyl (2S,3S)-3-acetyloxy-2-tetradecyloctadec-11-enoate
SMILESCCCCCCC=CCCCCCCC[C@H](OC(C)=O)[C@H](CCCCCCCCCCCCCC)C(=O)OC
InChIInChI=1S/C35H66O4/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/h15,17,33-34H,5-14,16,18-31H2,1-4H3/t33-,34-/m0/s1
InChIKeyQBZPBANFFOOLNR-HEVIKAOCSA-N
MW550.91 g/mol
LogP11.06
Rot. Bonds29

About methyl (2S,3S)-3-acetyloxy-2-tetradecyloctadec-11-enoate

methyl (2S,3S)-3-acetyloxy-2-tetradecyloctadec-11-enoate (PubChem CID 162959181) has the molecular formula C35H66O4 and a molecular weight of 550.91 g/mol. Its IUPAC name is methyl (2S,3S)-3-acetyloxy-2-tetradecyloctadec-11-enoate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-acetyloxy-2-tetradecyloctadec-11-enoate
PubChem CID162959181
Molecular FormulaC35H66O4
Molecular Weight550.91 g/mol
Exact Mass550.50
IUPAC Namemethyl (2S,3S)-3-acetyloxy-2-tetradecyloctadec-11-enoate
SMILESCCCCCCC=CCCCCCCC[C@H](OC(C)=O)[C@H](CCCCCCCCCCCCCC)C(=O)OC
InChIInChI=1S/C35H66O4/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/h15,17,33-34H,5-14,16,18-31H2,1-4H3/t33-,34-/m0/s1
InChIKeyQBZPBANFFOOLNR-HEVIKAOCSA-N
XLogP11.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.91
LogP ≤ 511.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (Z,2R)-2-[(1S)-1-acetyloxyhexadecyl]octadec-9-enoate
CID 162960576
methyl 3-acetyloxy-2-dodecyloctadec-11-enoate
CID 163036755
methyl (2S)-2-[(1S)-1-acetyloxydecyl]hexadecanoate
CID 162921149
methyl (2R,3S)-3-acetyloxy-2-tetradecyloctadecanoate
CID 162879731
methyl (2R)-2-[(1R)-1-acetyloxy-11-oxoundecyl]hexacosanoate
CID 11377189
1,2-dihydroxyhenicos-12-en-3-yl acetate
CID 173087659
dimethyl 2,3-dihexadecylbutanedioate
CID 141293335
[(Z,2R)-heptadec-8-en-2-yl] acetate
CID 66573257
methyl (Z)-2-aminooctadec-9-enoate
CID 160622893
methyl (Z)-2-aminohexadec-9-enoate
CID 150010040
methyl (E,2R)-2-acetyloxyhexadec-3-enoate
CID 102491537
2-aminododec-8-en-3-yl acetate
CID 163107769

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-acetyloxy-2-tetradecyloctadec-11-enoate?
The IUPAC name of methyl (2S,3S)-3-acetyloxy-2-tetradecyloctadec-11-enoate (CID 162959181) is methyl (2S,3S)-3-acetyloxy-2-tetradecyloctadec-11-enoate.
What is the SMILES notation for methyl (2S,3S)-3-acetyloxy-2-tetradecyloctadec-11-enoate?
The canonical SMILES for methyl (2S,3S)-3-acetyloxy-2-tetradecyloctadec-11-enoate is CCCCCCC=CCCCCCCC[C@H](OC(C)=O)[C@H](CCCCCCCCCCCCCC)C(=O)OC.
What is the InChIKey of methyl (2S,3S)-3-acetyloxy-2-tetradecyloctadec-11-enoate?
The InChIKey is QBZPBANFFOOLNR-HEVIKAOCSA-N. The full InChI is InChI=1S/C35H66O4/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/h15,17,33-34H,5-14,16,18-31H2,1-4H3/t33-,34-/m0/s1.
What are the key properties of methyl (2S,3S)-3-acetyloxy-2-tetradecyloctadec-11-enoate?
methyl (2S,3S)-3-acetyloxy-2-tetradecyloctadec-11-enoate has a molecular weight of 550.91 g/mol, XLogP of 11.06, 29 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-acetyloxy-2-tetradecyloctadec-11-enoate is sourced from PubChem (CID 162959181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).