[(2S)-1-benzamidoheptadec-16-en-10,12-diyn-2-yl] benzoate

C31H35NO3 — CID 127051194

IUPAC[(2S)-1-benzamidoheptadec-16-en-10,12-diyn-2-yl] benzoate
SMILESC=CCCC#CC#CCCCCCCC[C@@H](CNC(=O)c1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C31H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-25-29(35-31(34)28-23-18-15-19-24-28)26-32-30(33)27-21-16-14-17-22-27/h2,14-19,21-24,29H,1,3-4,9-13,20,25-26H2,(H,32,33)/t29-/m0/s1
InChIKeyFWUCFRMMNJDKCB-LJAQVGFWSA-N
MW469.63 g/mol
LogP6.35
Rot. Bonds14

About [(2S)-1-benzamidoheptadec-16-en-10,12-diyn-2-yl] benzoate

[(2S)-1-benzamidoheptadec-16-en-10,12-diyn-2-yl] benzoate (PubChem CID 127051194) has the molecular formula C31H35NO3 and a molecular weight of 469.63 g/mol. Its IUPAC name is [(2S)-1-benzamidoheptadec-16-en-10,12-diyn-2-yl] benzoate.

Molecular Properties

Compound Name[(2S)-1-benzamidoheptadec-16-en-10,12-diyn-2-yl] benzoate
PubChem CID127051194
Molecular FormulaC31H35NO3
Molecular Weight469.63 g/mol
Exact Mass469.26
IUPAC Name[(2S)-1-benzamidoheptadec-16-en-10,12-diyn-2-yl] benzoate
SMILESC=CCCC#CC#CCCCCCCC[C@@H](CNC(=O)c1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C31H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-25-29(35-31(34)28-23-18-15-19-24-28)26-32-30(33)27-21-16-14-17-22-27/h2,14-19,21-24,29H,1,3-4,9-13,20,25-26H2,(H,32,33)/t29-/m0/s1
InChIKeyFWUCFRMMNJDKCB-LJAQVGFWSA-N
XLogP6.35
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.63
LogP ≤ 56.35
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-benzamidoheptadec-16-en-10,12-diyn-2-yl] benzoate?
The IUPAC name of [(2S)-1-benzamidoheptadec-16-en-10,12-diyn-2-yl] benzoate (CID 127051194) is [(2S)-1-benzamidoheptadec-16-en-10,12-diyn-2-yl] benzoate.
What is the SMILES notation for [(2S)-1-benzamidoheptadec-16-en-10,12-diyn-2-yl] benzoate?
The canonical SMILES for [(2S)-1-benzamidoheptadec-16-en-10,12-diyn-2-yl] benzoate is C=CCCC#CC#CCCCCCCC[C@@H](CNC(=O)c1ccccc1)OC(=O)c1ccccc1.
What is the InChIKey of [(2S)-1-benzamidoheptadec-16-en-10,12-diyn-2-yl] benzoate?
The InChIKey is FWUCFRMMNJDKCB-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-25-29(35-31(34)28-23-18-15-19-24-28)26-32-30(33)27-21-16-14-17-22-27/h2,14-19,21-24,29H,1,3-4,9-13,20,25-26H2,(H,32,33)/t29-/m0/s1.
What are the key properties of [(2S)-1-benzamidoheptadec-16-en-10,12-diyn-2-yl] benzoate?
[(2S)-1-benzamidoheptadec-16-en-10,12-diyn-2-yl] benzoate has a molecular weight of 469.63 g/mol, XLogP of 6.35, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-benzamidoheptadec-16-en-10,12-diyn-2-yl] benzoate is sourced from PubChem (CID 127051194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).