formic acid;methyl 7-acetamidoheptanoate

C11H21NO5 — CID 145029854

IUPACformic acid;methyl 7-acetamidoheptanoate
SMILESCOC(=O)CCCCCCNC(C)=O.O=CO
InChIInChI=1S/C10H19NO3.CH2O2/c1-9(12)11-8-6-4-3-5-7-10(13)14-2;2-1-3/h3-8H2,1-2H3,(H,11,12);1H,(H,2,3)
InChIKeyYGPCHIPVBXVRHT-UHFFFAOYSA-N
MW247.29 g/mol
LogP0.95
Rot. Bonds7

About formic acid;methyl 7-acetamidoheptanoate

formic acid;methyl 7-acetamidoheptanoate (PubChem CID 145029854) has the molecular formula C11H21NO5 and a molecular weight of 247.29 g/mol. Its IUPAC name is formic acid;methyl 7-acetamidoheptanoate.

Molecular Properties

Compound Nameformic acid;methyl 7-acetamidoheptanoate
PubChem CID145029854
Molecular FormulaC11H21NO5
Molecular Weight247.29 g/mol
Exact Mass247.14
IUPAC Nameformic acid;methyl 7-acetamidoheptanoate
SMILESCOC(=O)CCCCCCNC(C)=O.O=CO
InChIInChI=1S/C10H19NO3.CH2O2/c1-9(12)11-8-6-4-3-5-7-10(13)14-2;2-1-3/h3-8H2,1-2H3,(H,11,12);1H,(H,2,3)
InChIKeyYGPCHIPVBXVRHT-UHFFFAOYSA-N
XLogP0.95
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-[[6-[[6-[[6-[(6-methoxy-6-oxohexyl)amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexanoate
CID 71625530
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl dotriacontanedioate
CID 14325565
dimethyl tricosanedioate
CID 12632762
methyl 10-(octadecanoylamino)decanoate
CID 54073329
methyl 6-(nonanoylamino)hexanoate
CID 43423430
methyl 5-(octadecanoylamino)pentanoate
CID 155660844
methyl 6-[6-(methoxycarbonylamino)hexanoylamino]hexanoate
CID 22088707
methyl 6-(2-acetamidopropanoylamino)hexanoate
CID 43404542
N-(8-oxononyl)acetamide
CID 58114719
phosphono 6-acetamidohexanoate
CID 87087647
dimethyl (E)-triacont-15-enedioate
CID 10767955

Frequently Asked Questions

What is the IUPAC name of formic acid;methyl 7-acetamidoheptanoate?
The IUPAC name of formic acid;methyl 7-acetamidoheptanoate (CID 145029854) is formic acid;methyl 7-acetamidoheptanoate.
What is the SMILES notation for formic acid;methyl 7-acetamidoheptanoate?
The canonical SMILES for formic acid;methyl 7-acetamidoheptanoate is COC(=O)CCCCCCNC(C)=O.O=CO.
What is the InChIKey of formic acid;methyl 7-acetamidoheptanoate?
The InChIKey is YGPCHIPVBXVRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3.CH2O2/c1-9(12)11-8-6-4-3-5-7-10(13)14-2;2-1-3/h3-8H2,1-2H3,(H,11,12);1H,(H,2,3).
What are the key properties of formic acid;methyl 7-acetamidoheptanoate?
formic acid;methyl 7-acetamidoheptanoate has a molecular weight of 247.29 g/mol, XLogP of 0.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;methyl 7-acetamidoheptanoate is sourced from PubChem (CID 145029854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).