[(Z)-1-aminooctadec-9-enyl] acetate

C20H39NO2 — CID 87078332

IUPAC[(Z)-1-aminooctadec-9-enyl] acetate
SMILESCCCCCCCC/C=C\CCCCCCCC(N)OC(C)=O
InChIInChI=1S/C20H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(21)23-19(2)22/h10-11,20H,3-9,12-18,21H2,1-2H3/b11-10-
InChIKeyQCAHIZLYSPTASC-KHPPLWFESA-N
MW325.54 g/mol
LogP5.87
Rot. Bonds16

About [(Z)-1-aminooctadec-9-enyl] acetate

[(Z)-1-aminooctadec-9-enyl] acetate (PubChem CID 87078332) has the molecular formula C20H39NO2 and a molecular weight of 325.54 g/mol. Its IUPAC name is [(Z)-1-aminooctadec-9-enyl] acetate.

Molecular Properties

Compound Name[(Z)-1-aminooctadec-9-enyl] acetate
PubChem CID87078332
Molecular FormulaC20H39NO2
Molecular Weight325.54 g/mol
Exact Mass325.30
IUPAC Name[(Z)-1-aminooctadec-9-enyl] acetate
SMILESCCCCCCCC/C=C\CCCCCCCC(N)OC(C)=O
InChIInChI=1S/C20H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(21)23-19(2)22/h10-11,20H,3-9,12-18,21H2,1-2H3/b11-10-
InChIKeyQCAHIZLYSPTASC-KHPPLWFESA-N
XLogP5.87
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.54
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-1-aminooctadec-9-enyl] acetate?
The IUPAC name of [(Z)-1-aminooctadec-9-enyl] acetate (CID 87078332) is [(Z)-1-aminooctadec-9-enyl] acetate.
What is the SMILES notation for [(Z)-1-aminooctadec-9-enyl] acetate?
The canonical SMILES for [(Z)-1-aminooctadec-9-enyl] acetate is CCCCCCCC/C=C\CCCCCCCC(N)OC(C)=O.
What is the InChIKey of [(Z)-1-aminooctadec-9-enyl] acetate?
The InChIKey is QCAHIZLYSPTASC-KHPPLWFESA-N. The full InChI is InChI=1S/C20H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(21)23-19(2)22/h10-11,20H,3-9,12-18,21H2,1-2H3/b11-10-.
What are the key properties of [(Z)-1-aminooctadec-9-enyl] acetate?
[(Z)-1-aminooctadec-9-enyl] acetate has a molecular weight of 325.54 g/mol, XLogP of 5.87, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-aminooctadec-9-enyl] acetate is sourced from PubChem (CID 87078332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).