methyl (Z)-3-(2-methylbut-2-enylideneamino)but-2-enoate

C10H15NO2 — CID 123685850

IUPACmethyl (Z)-3-(2-methylbut-2-enylideneamino)but-2-enoate
SMILESCC=C(C)/C=N/C(C)=C\C(=O)OC
InChIInChI=1S/C10H15NO2/c1-5-8(2)7-11-9(3)6-10(12)13-4/h5-7H,1-4H3/b8-5?,9-6-,11-7+
InChIKeyALPSMMOTBINLCA-JFYUHGFXSA-N
MW181.23 g/mol
LogP2.10
Rot. Bonds3

About methyl (Z)-3-(2-methylbut-2-enylideneamino)but-2-enoate

methyl (Z)-3-(2-methylbut-2-enylideneamino)but-2-enoate (PubChem CID 123685850) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is methyl (Z)-3-(2-methylbut-2-enylideneamino)but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-(2-methylbut-2-enylideneamino)but-2-enoate
PubChem CID123685850
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Namemethyl (Z)-3-(2-methylbut-2-enylideneamino)but-2-enoate
SMILESCC=C(C)/C=N/C(C)=C\C(=O)OC
InChIInChI=1S/C10H15NO2/c1-5-8(2)7-11-9(3)6-10(12)13-4/h5-7H,1-4H3/b8-5?,9-6-,11-7+
InChIKeyALPSMMOTBINLCA-JFYUHGFXSA-N
XLogP2.10
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-(2-methylbut-2-enylideneamino)but-2-enoate?
The IUPAC name of methyl (Z)-3-(2-methylbut-2-enylideneamino)but-2-enoate (CID 123685850) is methyl (Z)-3-(2-methylbut-2-enylideneamino)but-2-enoate.
What is the SMILES notation for methyl (Z)-3-(2-methylbut-2-enylideneamino)but-2-enoate?
The canonical SMILES for methyl (Z)-3-(2-methylbut-2-enylideneamino)but-2-enoate is CC=C(C)/C=N/C(C)=C\C(=O)OC.
What is the InChIKey of methyl (Z)-3-(2-methylbut-2-enylideneamino)but-2-enoate?
The InChIKey is ALPSMMOTBINLCA-JFYUHGFXSA-N. The full InChI is InChI=1S/C10H15NO2/c1-5-8(2)7-11-9(3)6-10(12)13-4/h5-7H,1-4H3/b8-5?,9-6-,11-7+.
What are the key properties of methyl (Z)-3-(2-methylbut-2-enylideneamino)but-2-enoate?
methyl (Z)-3-(2-methylbut-2-enylideneamino)but-2-enoate has a molecular weight of 181.23 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-(2-methylbut-2-enylideneamino)but-2-enoate is sourced from PubChem (CID 123685850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).