methyl 4-(2-methylpropylideneamino)butanoate

C9H17NO2 — CID 11469329

IUPACmethyl 4-(2-methylpropylideneamino)butanoate
SMILESCOC(=O)CCC/N=C/C(C)C
InChIInChI=1S/C9H17NO2/c1-8(2)7-10-6-4-5-9(11)12-3/h7-8H,4-6H2,1-3H3/b10-7+
InChIKeyOAQNSMPMNVWWJS-JXMROGBWSA-N
MW171.24 g/mol
LogP1.67
Rot. Bonds5

About methyl 4-(2-methylpropylideneamino)butanoate

methyl 4-(2-methylpropylideneamino)butanoate (PubChem CID 11469329) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is methyl 4-(2-methylpropylideneamino)butanoate.

Molecular Properties

Compound Namemethyl 4-(2-methylpropylideneamino)butanoate
PubChem CID11469329
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Namemethyl 4-(2-methylpropylideneamino)butanoate
SMILESCOC(=O)CCC/N=C/C(C)C
InChIInChI=1S/C9H17NO2/c1-8(2)7-10-6-4-5-9(11)12-3/h7-8H,4-6H2,1-3H3/b10-7+
InChIKeyOAQNSMPMNVWWJS-JXMROGBWSA-N
XLogP1.67
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-methylpropylideneamino)butanoate?
The IUPAC name of methyl 4-(2-methylpropylideneamino)butanoate (CID 11469329) is methyl 4-(2-methylpropylideneamino)butanoate.
What is the SMILES notation for methyl 4-(2-methylpropylideneamino)butanoate?
The canonical SMILES for methyl 4-(2-methylpropylideneamino)butanoate is COC(=O)CCC/N=C/C(C)C.
What is the InChIKey of methyl 4-(2-methylpropylideneamino)butanoate?
The InChIKey is OAQNSMPMNVWWJS-JXMROGBWSA-N. The full InChI is InChI=1S/C9H17NO2/c1-8(2)7-10-6-4-5-9(11)12-3/h7-8H,4-6H2,1-3H3/b10-7+.
What are the key properties of methyl 4-(2-methylpropylideneamino)butanoate?
methyl 4-(2-methylpropylideneamino)butanoate has a molecular weight of 171.24 g/mol, XLogP of 1.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-methylpropylideneamino)butanoate is sourced from PubChem (CID 11469329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).