benzyl (3E)-3-(aminomethylidene)-5-methyl-4-methylidenehexanoate

C16H21NO2 — CID 126638919

IUPACbenzyl (3E)-3-(aminomethylidene)-5-methyl-4-methylidenehexanoate
SMILESC=C(/C(=C/N)CC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C16H21NO2/c1-12(2)13(3)15(10-17)9-16(18)19-11-14-7-5-4-6-8-14/h4-8,10,12H,3,9,11,17H2,1-2H3/b15-10+
InChIKeyAUZGCEFCMZIBJW-XNTDXEJSSA-N
MW259.35 g/mol
LogP3.17
Rot. Bonds6

About benzyl (3E)-3-(aminomethylidene)-5-methyl-4-methylidenehexanoate

benzyl (3E)-3-(aminomethylidene)-5-methyl-4-methylidenehexanoate (PubChem CID 126638919) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is benzyl (3E)-3-(aminomethylidene)-5-methyl-4-methylidenehexanoate.

Molecular Properties

Compound Namebenzyl (3E)-3-(aminomethylidene)-5-methyl-4-methylidenehexanoate
PubChem CID126638919
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Namebenzyl (3E)-3-(aminomethylidene)-5-methyl-4-methylidenehexanoate
SMILESC=C(/C(=C/N)CC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C16H21NO2/c1-12(2)13(3)15(10-17)9-16(18)19-11-14-7-5-4-6-8-14/h4-8,10,12H,3,9,11,17H2,1-2H3/b15-10+
InChIKeyAUZGCEFCMZIBJW-XNTDXEJSSA-N
XLogP3.17
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pent-2-enoic acid
CID 101339378
benzyl 3-(phenylmethoxyamino)butanoate
CID 13184090
benzyl 3-hydroxybutanoate
CID 562226
benzyl 3,4-dimethylhexanoate
CID 123356915
dibenzyl 3-hydroxypentanedioate
CID 23067924
benzyl 4-amino-3-methylpentanoate
CID 174893438
(4-oxo-4-phenylmethoxybutan-2-yl)carbamic acid
CID 144536072
dibenzyl (2S)-4-oxo-2-propan-2-ylhexanedioate
CID 89438942
benzyl (3S)-3-hydroxypentanoate
CID 131888436
benzyl 4,4,4-trideuterio-3-oxobutanoate
CID 172839141
benzyl 3-hydroxy-6-methylheptanoate
CID 10824589
benzyl (3R)-3-(ethylamino)butanoate
CID 59005233

Frequently Asked Questions

What is the IUPAC name of benzyl (3E)-3-(aminomethylidene)-5-methyl-4-methylidenehexanoate?
The IUPAC name of benzyl (3E)-3-(aminomethylidene)-5-methyl-4-methylidenehexanoate (CID 126638919) is benzyl (3E)-3-(aminomethylidene)-5-methyl-4-methylidenehexanoate.
What is the SMILES notation for benzyl (3E)-3-(aminomethylidene)-5-methyl-4-methylidenehexanoate?
The canonical SMILES for benzyl (3E)-3-(aminomethylidene)-5-methyl-4-methylidenehexanoate is C=C(/C(=C/N)CC(=O)OCc1ccccc1)C(C)C.
What is the InChIKey of benzyl (3E)-3-(aminomethylidene)-5-methyl-4-methylidenehexanoate?
The InChIKey is AUZGCEFCMZIBJW-XNTDXEJSSA-N. The full InChI is InChI=1S/C16H21NO2/c1-12(2)13(3)15(10-17)9-16(18)19-11-14-7-5-4-6-8-14/h4-8,10,12H,3,9,11,17H2,1-2H3/b15-10+.
What are the key properties of benzyl (3E)-3-(aminomethylidene)-5-methyl-4-methylidenehexanoate?
benzyl (3E)-3-(aminomethylidene)-5-methyl-4-methylidenehexanoate has a molecular weight of 259.35 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3E)-3-(aminomethylidene)-5-methyl-4-methylidenehexanoate is sourced from PubChem (CID 126638919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).