methyl 5-amino-6-oxohexanoate

C7H13NO3 — CID 78438770

IUPACmethyl 5-amino-6-oxohexanoate
SMILESCOC(=O)CCCC(N)C=O
InChIInChI=1S/C7H13NO3/c1-11-7(10)4-2-3-6(8)5-9/h5-6H,2-4,8H2,1H3
InChIKeyFCGVVNNEFWKVRG-UHFFFAOYSA-N
MW159.19 g/mol
LogP-0.14
Rot. Bonds5

About methyl 5-amino-6-oxohexanoate

methyl 5-amino-6-oxohexanoate (PubChem CID 78438770) has the molecular formula C7H13NO3 and a molecular weight of 159.19 g/mol. Its IUPAC name is methyl 5-amino-6-oxohexanoate.

Molecular Properties

Compound Namemethyl 5-amino-6-oxohexanoate
PubChem CID78438770
Molecular FormulaC7H13NO3
Molecular Weight159.19 g/mol
Exact Mass159.09
IUPAC Namemethyl 5-amino-6-oxohexanoate
SMILESCOC(=O)CCCC(N)C=O
InChIInChI=1S/C7H13NO3/c1-11-7(10)4-2-3-6(8)5-9/h5-6H,2-4,8H2,1H3
InChIKeyFCGVVNNEFWKVRG-UHFFFAOYSA-N
XLogP-0.14
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-methyl-7-oxoheptanoate
CID 19897350
dimethyl 2-hydroxyhexanedioate
CID 13448463
dimethyl 2-methoxyhexanedioate
CID 589322
tetramethyl tetradecane-1,4,11,14-tetracarboxylate
CID 142703786
methyl 10-chloro-11-oxoundecanoate
CID 71410947
(2S)-2-amino-7-methoxy-7-oxoheptanoic acid
CID 10679200
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl pentanedioate;hydrochloride
CID 175168861
dimethyl dotriacontanedioate
CID 14325565
dimethyl hexanedioate;λ2-stannane
CID 173290075
dimethyl tricosanedioate
CID 12632762
dimethyl hexanedioate;stannane
CID 173290076

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-6-oxohexanoate?
The IUPAC name of methyl 5-amino-6-oxohexanoate (CID 78438770) is methyl 5-amino-6-oxohexanoate.
What is the SMILES notation for methyl 5-amino-6-oxohexanoate?
The canonical SMILES for methyl 5-amino-6-oxohexanoate is COC(=O)CCCC(N)C=O.
What is the InChIKey of methyl 5-amino-6-oxohexanoate?
The InChIKey is FCGVVNNEFWKVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3/c1-11-7(10)4-2-3-6(8)5-9/h5-6H,2-4,8H2,1H3.
What are the key properties of methyl 5-amino-6-oxohexanoate?
methyl 5-amino-6-oxohexanoate has a molecular weight of 159.19 g/mol, XLogP of -0.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-6-oxohexanoate is sourced from PubChem (CID 78438770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).