methyl 7-amino-7-imino-2-methylheptanoate

C9H18N2O2 — CID 58186401

IUPACmethyl 7-amino-7-imino-2-methylheptanoate
SMILES[H]/N=C(\N)CCCCC(C)C(=O)OC
InChIInChI=1S/C9H18N2O2/c1-7(9(12)13-2)5-3-4-6-8(10)11/h7H,3-6H2,1-2H3,(H3,10,11)
InChIKeyDGILNQAKYZWXDC-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.29
Rot. Bonds6

About methyl 7-amino-7-imino-2-methylheptanoate

methyl 7-amino-7-imino-2-methylheptanoate (PubChem CID 58186401) has the molecular formula C9H18N2O2 and a molecular weight of 186.25 g/mol. Its IUPAC name is methyl 7-amino-7-imino-2-methylheptanoate.

Molecular Properties

Compound Namemethyl 7-amino-7-imino-2-methylheptanoate
PubChem CID58186401
Molecular FormulaC9H18N2O2
Molecular Weight186.25 g/mol
Exact Mass186.14
IUPAC Namemethyl 7-amino-7-imino-2-methylheptanoate
SMILES[H]/N=C(\N)CCCCC(C)C(=O)OC
InChIInChI=1S/C9H18N2O2/c1-7(9(12)13-2)5-3-4-6-8(10)11/h7H,3-6H2,1-2H3,(H3,10,11)
InChIKeyDGILNQAKYZWXDC-UHFFFAOYSA-N
XLogP1.29
TPSA76.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2,7-diamino-7-iminoheptanoate
CID 58214559
19-methoxy-18-methyl-19-oxononadecanoic acid
CID 89462442
dimethyl 2-methylnonanedioate
CID 560319
trimethyl 1-methylhexadecane-1,8,16-tricarboxylate
CID 567053
methyl (2S)-2,13-dimethyltetradecanoate
CID 169492700
7-amino-7-imino-2-(phosphonomethylamino)heptanoic acid
CID 23728533
methyl (2S)-2-methylnonanoate
CID 12525304
methyl (2R)-2-methyltetradecanoate
CID 163045577
methyl (2R)-2-methylnonanoate
CID 12525305
methyl (2S)-2,6-dimethylheptanoate
CID 54536148
methyl (2S)-5-amino-2-methylpentanoate
CID 88555940
methyl 2-methyldodecanoate;methyl tridecanoate
CID 175026615

Frequently Asked Questions

What is the IUPAC name of methyl 7-amino-7-imino-2-methylheptanoate?
The IUPAC name of methyl 7-amino-7-imino-2-methylheptanoate (CID 58186401) is methyl 7-amino-7-imino-2-methylheptanoate.
What is the SMILES notation for methyl 7-amino-7-imino-2-methylheptanoate?
The canonical SMILES for methyl 7-amino-7-imino-2-methylheptanoate is [H]/N=C(\N)CCCCC(C)C(=O)OC.
What is the InChIKey of methyl 7-amino-7-imino-2-methylheptanoate?
The InChIKey is DGILNQAKYZWXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2/c1-7(9(12)13-2)5-3-4-6-8(10)11/h7H,3-6H2,1-2H3,(H3,10,11).
What are the key properties of methyl 7-amino-7-imino-2-methylheptanoate?
methyl 7-amino-7-imino-2-methylheptanoate has a molecular weight of 186.25 g/mol, XLogP of 1.29, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-amino-7-imino-2-methylheptanoate is sourced from PubChem (CID 58186401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).