2-methylpropyl 2-(ethylideneamino)-4-methylpentanoate

C12H23NO2 — CID 91081013

IUPAC2-methylpropyl 2-(ethylideneamino)-4-methylpentanoate
SMILESC/C=N/C(CC(C)C)C(=O)OCC(C)C
InChIInChI=1S/C12H23NO2/c1-6-13-11(7-9(2)3)12(14)15-8-10(4)5/h6,9-11H,7-8H2,1-5H3/b13-6+
InChIKeyCELXFVXXBKAGHB-AWNIVKPZSA-N
MW213.32 g/mol
LogP2.69
Rot. Bonds6

About 2-methylpropyl 2-(ethylideneamino)-4-methylpentanoate

2-methylpropyl 2-(ethylideneamino)-4-methylpentanoate (PubChem CID 91081013) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 2-methylpropyl 2-(ethylideneamino)-4-methylpentanoate.

Molecular Properties

Compound Name2-methylpropyl 2-(ethylideneamino)-4-methylpentanoate
PubChem CID91081013
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name2-methylpropyl 2-(ethylideneamino)-4-methylpentanoate
SMILESC/C=N/C(CC(C)C)C(=O)OCC(C)C
InChIInChI=1S/C12H23NO2/c1-6-13-11(7-9(2)3)12(14)15-8-10(4)5/h6,9-11H,7-8H2,1-5H3/b13-6+
InChIKeyCELXFVXXBKAGHB-AWNIVKPZSA-N
XLogP2.69
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-Isocyanato-4-Methylvalerate
CID 522132
Propan-2-yl 2,4-dimethyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate
CID 44444302
Ethyl 2,4-dimethyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate
CID 44444343
ethyl (2S,4S)-2,4-dimethyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate
CID 44424863
ethyl (2S,4R)-2,4-dimethyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate
CID 44424864
ethyl (2R,4R)-2-ethyl-4-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate
CID 44424866
ethyl (2R,4S)-2-ethyl-4-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate
CID 44424867
Propyl 2,4-dimethyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate
CID 44444300
ethyl (2R,4S)-2,4-dimethyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate
CID 44444310
Propyl 2,3-dimethyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate
CID 44444326
methyl (2S)-4-methyl-2-(2,2,2-trifluoroethylideneamino)pentanoate
CID 122203369
Pentanoic acid, 2-isocyanato-4-methyl-, ethyl ester, (2S)-
CID 7568837

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-(ethylideneamino)-4-methylpentanoate?
The IUPAC name of 2-methylpropyl 2-(ethylideneamino)-4-methylpentanoate (CID 91081013) is 2-methylpropyl 2-(ethylideneamino)-4-methylpentanoate.
What is the SMILES notation for 2-methylpropyl 2-(ethylideneamino)-4-methylpentanoate?
The canonical SMILES for 2-methylpropyl 2-(ethylideneamino)-4-methylpentanoate is C/C=N/C(CC(C)C)C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 2-(ethylideneamino)-4-methylpentanoate?
The InChIKey is CELXFVXXBKAGHB-AWNIVKPZSA-N. The full InChI is InChI=1S/C12H23NO2/c1-6-13-11(7-9(2)3)12(14)15-8-10(4)5/h6,9-11H,7-8H2,1-5H3/b13-6+.
What are the key properties of 2-methylpropyl 2-(ethylideneamino)-4-methylpentanoate?
2-methylpropyl 2-(ethylideneamino)-4-methylpentanoate has a molecular weight of 213.32 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-(ethylideneamino)-4-methylpentanoate is sourced from PubChem (CID 91081013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).