ethyl 4-methyl-2-(propylideneamino)pentanoate

C11H21NO2 — CID 155016448

IUPACethyl 4-methyl-2-(propylideneamino)pentanoate
SMILESCC/C=N/C(CC(C)C)C(=O)OCC
InChIInChI=1S/C11H21NO2/c1-5-7-12-10(8-9(3)4)11(13)14-6-2/h7,9-10H,5-6,8H2,1-4H3/b12-7+
InChIKeyKIFXYAJFOMDGDP-KPKJPENVSA-N
MW199.29 g/mol
LogP2.44
Rot. Bonds6

About ethyl 4-methyl-2-(propylideneamino)pentanoate

ethyl 4-methyl-2-(propylideneamino)pentanoate (PubChem CID 155016448) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is ethyl 4-methyl-2-(propylideneamino)pentanoate.

Molecular Properties

Compound Nameethyl 4-methyl-2-(propylideneamino)pentanoate
PubChem CID155016448
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Nameethyl 4-methyl-2-(propylideneamino)pentanoate
SMILESCC/C=N/C(CC(C)C)C(=O)OCC
InChIInChI=1S/C11H21NO2/c1-5-7-12-10(8-9(3)4)11(13)14-6-2/h7,9-10H,5-6,8H2,1-4H3/b12-7+
InChIKeyKIFXYAJFOMDGDP-KPKJPENVSA-N
XLogP2.44
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-(propylideneamino)pentanoate?
The IUPAC name of ethyl 4-methyl-2-(propylideneamino)pentanoate (CID 155016448) is ethyl 4-methyl-2-(propylideneamino)pentanoate.
What is the SMILES notation for ethyl 4-methyl-2-(propylideneamino)pentanoate?
The canonical SMILES for ethyl 4-methyl-2-(propylideneamino)pentanoate is CC/C=N/C(CC(C)C)C(=O)OCC.
What is the InChIKey of ethyl 4-methyl-2-(propylideneamino)pentanoate?
The InChIKey is KIFXYAJFOMDGDP-KPKJPENVSA-N. The full InChI is InChI=1S/C11H21NO2/c1-5-7-12-10(8-9(3)4)11(13)14-6-2/h7,9-10H,5-6,8H2,1-4H3/b12-7+.
What are the key properties of ethyl 4-methyl-2-(propylideneamino)pentanoate?
ethyl 4-methyl-2-(propylideneamino)pentanoate has a molecular weight of 199.29 g/mol, XLogP of 2.44, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-(propylideneamino)pentanoate is sourced from PubChem (CID 155016448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).