acetamido 6-oxoheptanoate

C9H15NO4 — CID 90719639

IUPACacetamido 6-oxoheptanoate
SMILESCC(=O)CCCCC(=O)ONC(C)=O
InChIInChI=1S/C9H15NO4/c1-7(11)5-3-4-6-9(13)14-10-8(2)12/h3-6H2,1-2H3,(H,10,12)
InChIKeyNXGJWQBYEBEBES-UHFFFAOYSA-N
MW201.22 g/mol
LogP0.73
Rot. Bonds5

About acetamido 6-oxoheptanoate

acetamido 6-oxoheptanoate (PubChem CID 90719639) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is acetamido 6-oxoheptanoate.

Molecular Properties

Compound Nameacetamido 6-oxoheptanoate
PubChem CID90719639
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Nameacetamido 6-oxoheptanoate
SMILESCC(=O)CCCCC(=O)ONC(C)=O
InChIInChI=1S/C9H15NO4/c1-7(11)5-3-4-6-9(13)14-10-8(2)12/h3-6H2,1-2H3,(H,10,12)
InChIKeyNXGJWQBYEBEBES-UHFFFAOYSA-N
XLogP0.73
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

acetamido hexanoate
CID 57050446
methyl 7-oxooctanoate
CID 539108
heptan-2-one;methyl hexanoate
CID 154942909
docosane-2,21-dione
CID 537416
pentadecane-2,14-dione
CID 10966641
methyl octanoate;octan-2-one
CID 88642743
ethyl 5-(methylamino)pentanoate;ethyl 6-oxoheptanoate
CID 160861105
methyl 5,5-dimethyl-9-oxodecanoate
CID 549826
butyl 10-oxoundecanoate
CID 123682866
(methoxycarbonylamino) octanoate
CID 87952242
3-oxo-3-(9-oxodecoxy)propanoic acid
CID 175694835
9-oxodecyl octanoate
CID 166041748

Frequently Asked Questions

What is the IUPAC name of acetamido 6-oxoheptanoate?
The IUPAC name of acetamido 6-oxoheptanoate (CID 90719639) is acetamido 6-oxoheptanoate.
What is the SMILES notation for acetamido 6-oxoheptanoate?
The canonical SMILES for acetamido 6-oxoheptanoate is CC(=O)CCCCC(=O)ONC(C)=O.
What is the InChIKey of acetamido 6-oxoheptanoate?
The InChIKey is NXGJWQBYEBEBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4/c1-7(11)5-3-4-6-9(13)14-10-8(2)12/h3-6H2,1-2H3,(H,10,12).
What are the key properties of acetamido 6-oxoheptanoate?
acetamido 6-oxoheptanoate has a molecular weight of 201.22 g/mol, XLogP of 0.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetamido 6-oxoheptanoate is sourced from PubChem (CID 90719639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).