[(E,2S,3S)-2-acetamido-3-acetyloxyoctadec-4-enyl] acetate

C24H43NO5 — CID 13395628

IUPAC[(E,2S,3S)-2-acetamido-3-acetyloxyoctadec-4-enyl] acetate
SMILESCCCCCCCCCCCCC/C=C/[C@H](OC(C)=O)[C@H](COC(C)=O)NC(C)=O
InChIInChI=1S/C24H43NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(30-22(4)28)23(25-20(2)26)19-29-21(3)27/h17-18,23-24H,5-16,19H2,1-4H3,(H,25,26)/b18-17+/t23-,24-/m0/s1
InChIKeyLVOSRQQFQXFPAL-GKIAHDCUSA-N
MW425.61 g/mol
LogP5.24
Rot. Bonds18

About [(E,2S,3S)-2-acetamido-3-acetyloxyoctadec-4-enyl] acetate

[(E,2S,3S)-2-acetamido-3-acetyloxyoctadec-4-enyl] acetate (PubChem CID 13395628) has the molecular formula C24H43NO5 and a molecular weight of 425.61 g/mol. Its IUPAC name is [(E,2S,3S)-2-acetamido-3-acetyloxyoctadec-4-enyl] acetate.

Molecular Properties

Compound Name[(E,2S,3S)-2-acetamido-3-acetyloxyoctadec-4-enyl] acetate
PubChem CID13395628
Molecular FormulaC24H43NO5
Molecular Weight425.61 g/mol
Exact Mass425.31
IUPAC Name[(E,2S,3S)-2-acetamido-3-acetyloxyoctadec-4-enyl] acetate
SMILESCCCCCCCCCCCCC/C=C/[C@H](OC(C)=O)[C@H](COC(C)=O)NC(C)=O
InChIInChI=1S/C24H43NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(30-22(4)28)23(25-20(2)26)19-29-21(3)27/h17-18,23-24H,5-16,19H2,1-4H3,(H,25,26)/b18-17+/t23-,24-/m0/s1
InChIKeyLVOSRQQFQXFPAL-GKIAHDCUSA-N
XLogP5.24
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.61
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Triacetylsphingosine
CID 9888664
1-O-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-N-acetylsphingosine
CID 71768161
1-O-arachidonoyl-N-acetylsphingosine
CID 71768171
[(2R,3S,10Z,13Z,16Z,19Z,21E,25Z,28S,29R)-2,29-diacetamido-23,28-diacetyloxytriaconta-10,13,16,19,21,25-hexaen-3-yl] acetate
CID 177371029
[(Z,2S,3R)-2-acetamidohexadec-11-en-3-yl] acetate
CID 10735860
[(Z,2S,3R)-2-acetamidohexadec-9-en-3-yl] acetate
CID 10854594
[(2S,3R,6Z,9Z,12Z,15Z)-2-acetamidooctadeca-6,9,12,15-tetraen-3-yl] acetate
CID 21637947
2,2,2-trifluoro-N-[(4R,5S)-2-oxo-4-[(E)-pentadec-1-enyl]-1,3-dioxan-5-yl]acetamide
CID 121433229
(2-Acetamido-3-acetyloxyoctadec-4-enyl) acetate
CID 538241
2-Acetoamido-1,3-diacetoxy-9-methyl-4,8-octadecanediene
CID 72792142
2-Acetamido-1,3-diacetoxy-4,8,10-octadecatriene
CID 129725879
2-Acetamido-1,3-diacetoxy-4,15-docosadiene
CID 129725920

Frequently Asked Questions

What is the IUPAC name of [(E,2S,3S)-2-acetamido-3-acetyloxyoctadec-4-enyl] acetate?
The IUPAC name of [(E,2S,3S)-2-acetamido-3-acetyloxyoctadec-4-enyl] acetate (CID 13395628) is [(E,2S,3S)-2-acetamido-3-acetyloxyoctadec-4-enyl] acetate.
What is the SMILES notation for [(E,2S,3S)-2-acetamido-3-acetyloxyoctadec-4-enyl] acetate?
The canonical SMILES for [(E,2S,3S)-2-acetamido-3-acetyloxyoctadec-4-enyl] acetate is CCCCCCCCCCCCC/C=C/[C@H](OC(C)=O)[C@H](COC(C)=O)NC(C)=O.
What is the InChIKey of [(E,2S,3S)-2-acetamido-3-acetyloxyoctadec-4-enyl] acetate?
The InChIKey is LVOSRQQFQXFPAL-GKIAHDCUSA-N. The full InChI is InChI=1S/C24H43NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(30-22(4)28)23(25-20(2)26)19-29-21(3)27/h17-18,23-24H,5-16,19H2,1-4H3,(H,25,26)/b18-17+/t23-,24-/m0/s1.
What are the key properties of [(E,2S,3S)-2-acetamido-3-acetyloxyoctadec-4-enyl] acetate?
[(E,2S,3S)-2-acetamido-3-acetyloxyoctadec-4-enyl] acetate has a molecular weight of 425.61 g/mol, XLogP of 5.24, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S,3S)-2-acetamido-3-acetyloxyoctadec-4-enyl] acetate is sourced from PubChem (CID 13395628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).