methyl (E)-2-acetamido-5-hydroxy-5-methyldodec-3-en-9-ynoate

C16H25NO4 — CID 58572047

IUPACmethyl (E)-2-acetamido-5-hydroxy-5-methyldodec-3-en-9-ynoate
SMILESCCC#CCCCC(C)(O)/C=C/C(NC(C)=O)C(=O)OC
InChIInChI=1S/C16H25NO4/c1-5-6-7-8-9-11-16(3,20)12-10-14(15(19)21-4)17-13(2)18/h10,12,14,20H,5,8-9,11H2,1-4H3,(H,17,18)/b12-10+
InChIKeyPSZLWATUUXHPOT-ZRDIBKRKSA-N
MW295.38 g/mol
LogP1.55
Rot. Bonds7

About methyl (E)-2-acetamido-5-hydroxy-5-methyldodec-3-en-9-ynoate

methyl (E)-2-acetamido-5-hydroxy-5-methyldodec-3-en-9-ynoate (PubChem CID 58572047) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is methyl (E)-2-acetamido-5-hydroxy-5-methyldodec-3-en-9-ynoate.

Molecular Properties

Compound Namemethyl (E)-2-acetamido-5-hydroxy-5-methyldodec-3-en-9-ynoate
PubChem CID58572047
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Namemethyl (E)-2-acetamido-5-hydroxy-5-methyldodec-3-en-9-ynoate
SMILESCCC#CCCCC(C)(O)/C=C/C(NC(C)=O)C(=O)OC
InChIInChI=1S/C16H25NO4/c1-5-6-7-8-9-11-16(3,20)12-10-14(15(19)21-4)17-13(2)18/h10,12,14,20H,5,8-9,11H2,1-4H3,(H,17,18)/b12-10+
InChIKeyPSZLWATUUXHPOT-ZRDIBKRKSA-N
XLogP1.55
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 methyl (E)-2-acetamido-5-hydroxy-5-methyldodec-3-en-9-ynoate?
The IUPAC name of methyl (E)-2-acetamido-5-hydroxy-5-methyldodec-3-en-9-ynoate (CID 58572047) is methyl (E)-2-acetamido-5-hydroxy-5-methyldodec-3-en-9-ynoate.
What is the SMILES notation for methyl (E)-2-acetamido-5-hydroxy-5-methyldodec-3-en-9-ynoate?
The canonical SMILES for methyl (E)-2-acetamido-5-hydroxy-5-methyldodec-3-en-9-ynoate is CCC#CCCCC(C)(O)/C=C/C(NC(C)=O)C(=O)OC.
What is the InChIKey of methyl (E)-2-acetamido-5-hydroxy-5-methyldodec-3-en-9-ynoate?
The InChIKey is PSZLWATUUXHPOT-ZRDIBKRKSA-N. The full InChI is InChI=1S/C16H25NO4/c1-5-6-7-8-9-11-16(3,20)12-10-14(15(19)21-4)17-13(2)18/h10,12,14,20H,5,8-9,11H2,1-4H3,(H,17,18)/b12-10+.
What are the key properties of methyl (E)-2-acetamido-5-hydroxy-5-methyldodec-3-en-9-ynoate?
methyl (E)-2-acetamido-5-hydroxy-5-methyldodec-3-en-9-ynoate has a molecular weight of 295.38 g/mol, XLogP of 1.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-acetamido-5-hydroxy-5-methyldodec-3-en-9-ynoate is sourced from PubChem (CID 58572047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).