[(Z,2S,3R)-2-acetamidohexadec-11-en-3-yl] acetate

C20H37NO3 — CID 10735860

IUPAC[(Z,2S,3R)-2-acetamidohexadec-11-en-3-yl] acetate
SMILESCCCC/C=C\CCCCCCC[C@@H](OC(C)=O)[C@H](C)NC(C)=O
InChIInChI=1S/C20H37NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-20(24-19(4)23)17(2)21-18(3)22/h8-9,17,20H,5-7,10-16H2,1-4H3,(H,21,22)/b9-8-/t17-,20+/m0/s1
InChIKeySTBFZRMOGBUGJO-XGKTYTASSA-N
MW339.52 g/mol
LogP4.92
Rot. Bonds14

About [(Z,2S,3R)-2-acetamidohexadec-11-en-3-yl] acetate

[(Z,2S,3R)-2-acetamidohexadec-11-en-3-yl] acetate (PubChem CID 10735860) has the molecular formula C20H37NO3 and a molecular weight of 339.52 g/mol. Its IUPAC name is [(Z,2S,3R)-2-acetamidohexadec-11-en-3-yl] acetate.

Molecular Properties

Compound Name[(Z,2S,3R)-2-acetamidohexadec-11-en-3-yl] acetate
PubChem CID10735860
Molecular FormulaC20H37NO3
Molecular Weight339.52 g/mol
Exact Mass339.28
IUPAC Name[(Z,2S,3R)-2-acetamidohexadec-11-en-3-yl] acetate
SMILESCCCC/C=C\CCCCCCC[C@@H](OC(C)=O)[C@H](C)NC(C)=O
InChIInChI=1S/C20H37NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-20(24-19(4)23)17(2)21-18(3)22/h8-9,17,20H,5-7,10-16H2,1-4H3,(H,21,22)/b9-8-/t17-,20+/m0/s1
InChIKeySTBFZRMOGBUGJO-XGKTYTASSA-N
XLogP4.92
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.52
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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,3R)-2-acetamidohexadec-11-en-3-yl] acetate?
The IUPAC name of [(Z,2S,3R)-2-acetamidohexadec-11-en-3-yl] acetate (CID 10735860) is [(Z,2S,3R)-2-acetamidohexadec-11-en-3-yl] acetate.
What is the SMILES notation for [(Z,2S,3R)-2-acetamidohexadec-11-en-3-yl] acetate?
The canonical SMILES for [(Z,2S,3R)-2-acetamidohexadec-11-en-3-yl] acetate is CCCC/C=C\CCCCCCC[C@@H](OC(C)=O)[C@H](C)NC(C)=O.
What is the InChIKey of [(Z,2S,3R)-2-acetamidohexadec-11-en-3-yl] acetate?
The InChIKey is STBFZRMOGBUGJO-XGKTYTASSA-N. The full InChI is InChI=1S/C20H37NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-20(24-19(4)23)17(2)21-18(3)22/h8-9,17,20H,5-7,10-16H2,1-4H3,(H,21,22)/b9-8-/t17-,20+/m0/s1.
What are the key properties of [(Z,2S,3R)-2-acetamidohexadec-11-en-3-yl] acetate?
[(Z,2S,3R)-2-acetamidohexadec-11-en-3-yl] acetate has a molecular weight of 339.52 g/mol, XLogP of 4.92, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,2S,3R)-2-acetamidohexadec-11-en-3-yl] acetate is sourced from PubChem (CID 10735860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).