methyl 8-amino-7-oxooctanoate

C9H17NO3 — CID 23251276

IUPACmethyl 8-amino-7-oxooctanoate
SMILESCOC(=O)CCCCCC(=O)CN
InChIInChI=1S/C9H17NO3/c1-13-9(12)6-4-2-3-5-8(11)7-10/h2-7,10H2,1H3
InChIKeyIFFBZPUVDAPIRW-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.64
Rot. Bonds7

About methyl 8-amino-7-oxooctanoate

methyl 8-amino-7-oxooctanoate (PubChem CID 23251276) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is methyl 8-amino-7-oxooctanoate.

Molecular Properties

Compound Namemethyl 8-amino-7-oxooctanoate
PubChem CID23251276
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Namemethyl 8-amino-7-oxooctanoate
SMILESCOC(=O)CCCCCC(=O)CN
InChIInChI=1S/C9H17NO3/c1-13-9(12)6-4-2-3-5-8(11)7-10/h2-7,10H2,1H3
InChIKeyIFFBZPUVDAPIRW-UHFFFAOYSA-N
XLogP0.64
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 7-amino-6-oxoheptanoate
CID 86034752
dimethyl 9-oxooctadecanedioate
CID 544455
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl dotriacontanedioate
CID 14325565
dimethyl tricosanedioate
CID 12632762
methyl 5-amino-4-oxopentanoate chloride
CID 53313200
methyl 10-aminodecanoate
CID 10655700
methyl 11-aminoundecanoate;hydrochloride
CID 12720706
methyl 6-[(5-amino-4-oxopentanoyl)amino]-5-oxohexanoate
CID 157367237
methyl 8-oxotridecanoate
CID 14454473
methyl 7-oxoicosanoate
CID 86186885
methyl 15-hydroxy-12-oxopentadecanoate
CID 18183464

Frequently Asked Questions

What is the IUPAC name of methyl 8-amino-7-oxooctanoate?
The IUPAC name of methyl 8-amino-7-oxooctanoate (CID 23251276) is methyl 8-amino-7-oxooctanoate.
What is the SMILES notation for methyl 8-amino-7-oxooctanoate?
The canonical SMILES for methyl 8-amino-7-oxooctanoate is COC(=O)CCCCCC(=O)CN.
What is the InChIKey of methyl 8-amino-7-oxooctanoate?
The InChIKey is IFFBZPUVDAPIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-13-9(12)6-4-2-3-5-8(11)7-10/h2-7,10H2,1H3.
What are the key properties of methyl 8-amino-7-oxooctanoate?
methyl 8-amino-7-oxooctanoate has a molecular weight of 187.24 g/mol, XLogP of 0.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-amino-7-oxooctanoate is sourced from PubChem (CID 23251276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).