methyl 2-acetamidohexanoate

C9H17NO3 — CID 559361

IUPACmethyl 2-acetamidohexanoate
SMILESCCCCC(NC(C)=O)C(=O)OC
InChIInChI=1S/C9H17NO3/c1-4-5-6-8(9(12)13-3)10-7(2)11/h8H,4-6H2,1-3H3,(H,10,11)
InChIKeyHDPMAXFSLNFIOV-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.85
Rot. Bonds5

About methyl 2-acetamidohexanoate

methyl 2-acetamidohexanoate (PubChem CID 559361) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is methyl 2-acetamidohexanoate.

Molecular Properties

Compound Namemethyl 2-acetamidohexanoate
PubChem CID559361
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Namemethyl 2-acetamidohexanoate
SMILESCCCCC(NC(C)=O)C(=O)OC
InChIInChI=1S/C9H17NO3/c1-4-5-6-8(9(12)13-3)10-7(2)11/h8H,4-6H2,1-3H3,(H,10,11)
InChIKeyHDPMAXFSLNFIOV-UHFFFAOYSA-N
XLogP0.85
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamidohexanoate?
The IUPAC name of methyl 2-acetamidohexanoate (CID 559361) is methyl 2-acetamidohexanoate.
What is the SMILES notation for methyl 2-acetamidohexanoate?
The canonical SMILES for methyl 2-acetamidohexanoate is CCCCC(NC(C)=O)C(=O)OC.
What is the InChIKey of methyl 2-acetamidohexanoate?
The InChIKey is HDPMAXFSLNFIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-4-5-6-8(9(12)13-3)10-7(2)11/h8H,4-6H2,1-3H3,(H,10,11).
What are the key properties of methyl 2-acetamidohexanoate?
methyl 2-acetamidohexanoate has a molecular weight of 187.24 g/mol, XLogP of 0.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamidohexanoate is sourced from PubChem (CID 559361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).