methyl 2-acetamidohex-4-ynoate

C9H13NO3 — CID 88545057

IUPACmethyl 2-acetamidohex-4-ynoate
SMILESCC#CCC(NC(C)=O)C(=O)OC
InChIInChI=1S/C9H13NO3/c1-4-5-6-8(9(12)13-3)10-7(2)11/h8H,6H2,1-3H3,(H,10,11)
InChIKeyIGNIFRYJKNSUQI-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.08
Rot. Bonds3

About methyl 2-acetamidohex-4-ynoate

methyl 2-acetamidohex-4-ynoate (PubChem CID 88545057) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is methyl 2-acetamidohex-4-ynoate.

Molecular Properties

Compound Namemethyl 2-acetamidohex-4-ynoate
PubChem CID88545057
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Namemethyl 2-acetamidohex-4-ynoate
SMILESCC#CCC(NC(C)=O)C(=O)OC
InChIInChI=1S/C9H13NO3/c1-4-5-6-8(9(12)13-3)10-7(2)11/h8H,6H2,1-3H3,(H,10,11)
InChIKeyIGNIFRYJKNSUQI-UHFFFAOYSA-N
XLogP0.08
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

dimethyl (2R,5R)-2,5-diacetamidohexanedioate
CID 88873826
dimethyl 2,5-diacetamidohexanedioate
CID 88873788
methyl (2S)-2-acetamidobutanoate
CID 11084154
methyl (2R)-2-acetamido-3-methylsulfanylpropanoate
CID 13059384
methyl 2-acetamido-3-acetyloxypropanoate
CID 538243
methyl (2R)-2-acetamido-3-[(2-acetamido-3-methoxy-3-oxopropyl)disulfanyl]propanoate
CID 54565842
methyl 2-acetamido-3-prop-2-ynoxypropanoate
CID 75046402
methyl (2S)-2-acetamido-3-prop-2-ynoxypropanoate
CID 44542821
ethyl (2R)-2-acetamidohept-5-ynoate
CID 156662212
ethyl (2S)-2-acetamidohept-5-ynoate
CID 159702175
methyl 2-acetamido-4-cyanobutanoate
CID 88774072
methyl (2R)-2-acetamido-3-sulfamoylpropanoate
CID 21117273

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamidohex-4-ynoate?
The IUPAC name of methyl 2-acetamidohex-4-ynoate (CID 88545057) is methyl 2-acetamidohex-4-ynoate.
What is the SMILES notation for methyl 2-acetamidohex-4-ynoate?
The canonical SMILES for methyl 2-acetamidohex-4-ynoate is CC#CCC(NC(C)=O)C(=O)OC.
What is the InChIKey of methyl 2-acetamidohex-4-ynoate?
The InChIKey is IGNIFRYJKNSUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-4-5-6-8(9(12)13-3)10-7(2)11/h8H,6H2,1-3H3,(H,10,11).
What are the key properties of methyl 2-acetamidohex-4-ynoate?
methyl 2-acetamidohex-4-ynoate has a molecular weight of 183.21 g/mol, XLogP of 0.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamidohex-4-ynoate is sourced from PubChem (CID 88545057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).