methyl (2S)-2-(hexylideneamino)-3-methylbutanoate

C12H23NO2 — CID 15140235

IUPACmethyl (2S)-2-(hexylideneamino)-3-methylbutanoate
SMILESCCCCC/C=N/[C@H](C(=O)OC)C(C)C
InChIInChI=1S/C12H23NO2/c1-5-6-7-8-9-13-11(10(2)3)12(14)15-4/h9-11H,5-8H2,1-4H3/b13-9+/t11-/m0/s1
InChIKeyALLNCMXWIQGSSH-GJSJWPQCSA-N
MW213.32 g/mol
LogP2.84
Rot. Bonds7

About methyl (2S)-2-(hexylideneamino)-3-methylbutanoate

methyl (2S)-2-(hexylideneamino)-3-methylbutanoate (PubChem CID 15140235) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is methyl (2S)-2-(hexylideneamino)-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(hexylideneamino)-3-methylbutanoate
PubChem CID15140235
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Namemethyl (2S)-2-(hexylideneamino)-3-methylbutanoate
SMILESCCCCC/C=N/[C@H](C(=O)OC)C(C)C
InChIInChI=1S/C12H23NO2/c1-5-6-7-8-9-13-11(10(2)3)12(14)15-4/h9-11H,5-8H2,1-4H3/b13-9+/t11-/m0/s1
InChIKeyALLNCMXWIQGSSH-GJSJWPQCSA-N
XLogP2.84
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.84
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 (2S)-2-(hexylideneamino)-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-(hexylideneamino)-3-methylbutanoate (CID 15140235) is methyl (2S)-2-(hexylideneamino)-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-(hexylideneamino)-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-(hexylideneamino)-3-methylbutanoate is CCCCC/C=N/[C@H](C(=O)OC)C(C)C.
What is the InChIKey of methyl (2S)-2-(hexylideneamino)-3-methylbutanoate?
The InChIKey is ALLNCMXWIQGSSH-GJSJWPQCSA-N. The full InChI is InChI=1S/C12H23NO2/c1-5-6-7-8-9-13-11(10(2)3)12(14)15-4/h9-11H,5-8H2,1-4H3/b13-9+/t11-/m0/s1.
What are the key properties of methyl (2S)-2-(hexylideneamino)-3-methylbutanoate?
methyl (2S)-2-(hexylideneamino)-3-methylbutanoate has a molecular weight of 213.32 g/mol, XLogP of 2.84, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(hexylideneamino)-3-methylbutanoate is sourced from PubChem (CID 15140235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).