[(Z,2S,3S,4R)-2-acetamido-3,4-diacetyloxyoctadec-9-enyl] acetate

C26H45NO7 — CID 11488575

IUPAC[(Z,2S,3S,4R)-2-acetamido-3,4-diacetyloxyoctadec-9-enyl] acetate
SMILESCCCCCCCC/C=C\CCCC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](COC(C)=O)NC(C)=O
InChIInChI=1S/C26H45NO7/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-25(33-22(4)30)26(34-23(5)31)24(27-20(2)28)19-32-21(3)29/h13-14,24-26H,6-12,15-19H2,1-5H3,(H,27,28)/b14-13-/t24-,25+,26-/m0/s1
InChIKeyXWEOAXMZNJVODZ-DZPPFCDLSA-N
MW483.65 g/mol
LogP4.78
Rot. Bonds19

About [(Z,2S,3S,4R)-2-acetamido-3,4-diacetyloxyoctadec-9-enyl] acetate

[(Z,2S,3S,4R)-2-acetamido-3,4-diacetyloxyoctadec-9-enyl] acetate (PubChem CID 11488575) has the molecular formula C26H45NO7 and a molecular weight of 483.65 g/mol. Its IUPAC name is [(Z,2S,3S,4R)-2-acetamido-3,4-diacetyloxyoctadec-9-enyl] acetate.

Molecular Properties

Compound Name[(Z,2S,3S,4R)-2-acetamido-3,4-diacetyloxyoctadec-9-enyl] acetate
PubChem CID11488575
Molecular FormulaC26H45NO7
Molecular Weight483.65 g/mol
Exact Mass483.32
IUPAC Name[(Z,2S,3S,4R)-2-acetamido-3,4-diacetyloxyoctadec-9-enyl] acetate
SMILESCCCCCCCC/C=C\CCCC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](COC(C)=O)NC(C)=O
InChIInChI=1S/C26H45NO7/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-25(33-22(4)30)26(34-23(5)31)24(27-20(2)28)19-32-21(3)29/h13-14,24-26H,6-12,15-19H2,1-5H3,(H,27,28)/b14-13-/t24-,25+,26-/m0/s1
InChIKeyXWEOAXMZNJVODZ-DZPPFCDLSA-N
XLogP4.78
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.65
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z,2S,3S,4R)-2-acetamido-3,4-diacetyloxyoctadec-9-enyl] acetate?
The IUPAC name of [(Z,2S,3S,4R)-2-acetamido-3,4-diacetyloxyoctadec-9-enyl] acetate (CID 11488575) is [(Z,2S,3S,4R)-2-acetamido-3,4-diacetyloxyoctadec-9-enyl] acetate.
What is the SMILES notation for [(Z,2S,3S,4R)-2-acetamido-3,4-diacetyloxyoctadec-9-enyl] acetate?
The canonical SMILES for [(Z,2S,3S,4R)-2-acetamido-3,4-diacetyloxyoctadec-9-enyl] acetate is CCCCCCCC/C=C\CCCC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](COC(C)=O)NC(C)=O.
What is the InChIKey of [(Z,2S,3S,4R)-2-acetamido-3,4-diacetyloxyoctadec-9-enyl] acetate?
The InChIKey is XWEOAXMZNJVODZ-DZPPFCDLSA-N. The full InChI is InChI=1S/C26H45NO7/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-25(33-22(4)30)26(34-23(5)31)24(27-20(2)28)19-32-21(3)29/h13-14,24-26H,6-12,15-19H2,1-5H3,(H,27,28)/b14-13-/t24-,25+,26-/m0/s1.
What are the key properties of [(Z,2S,3S,4R)-2-acetamido-3,4-diacetyloxyoctadec-9-enyl] acetate?
[(Z,2S,3S,4R)-2-acetamido-3,4-diacetyloxyoctadec-9-enyl] acetate has a molecular weight of 483.65 g/mol, XLogP of 4.78, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,2S,3S,4R)-2-acetamido-3,4-diacetyloxyoctadec-9-enyl] acetate is sourced from PubChem (CID 11488575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).