propan-2-yl 2-(benzylideneamino)-2-methylpent-4-enoate

C16H21NO2 — CID 11780229

IUPACpropan-2-yl 2-(benzylideneamino)-2-methylpent-4-enoate
SMILESC=CCC(C)(/N=C/c1ccccc1)C(=O)OC(C)C
InChIInChI=1S/C16H21NO2/c1-5-11-16(4,15(18)19-13(2)3)17-12-14-9-7-6-8-10-14/h5-10,12-13H,1,11H2,2-4H3/b17-12+
InChIKeySBFPYLNDZGHBTM-SFQUDFHCSA-N
MW259.35 g/mol
LogP3.39
Rot. Bonds6

About propan-2-yl 2-(benzylideneamino)-2-methylpent-4-enoate

propan-2-yl 2-(benzylideneamino)-2-methylpent-4-enoate (PubChem CID 11780229) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is propan-2-yl 2-(benzylideneamino)-2-methylpent-4-enoate.

Molecular Properties

Compound Namepropan-2-yl 2-(benzylideneamino)-2-methylpent-4-enoate
PubChem CID11780229
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Namepropan-2-yl 2-(benzylideneamino)-2-methylpent-4-enoate
SMILESC=CCC(C)(/N=C/c1ccccc1)C(=O)OC(C)C
InChIInChI=1S/C16H21NO2/c1-5-11-16(4,15(18)19-13(2)3)17-12-14-9-7-6-8-10-14/h5-10,12-13H,1,11H2,2-4H3/b17-12+
InChIKeySBFPYLNDZGHBTM-SFQUDFHCSA-N
XLogP3.39
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-benzyl-2-(benzylideneamino)pent-4-enoate
CID 18722156
2-(benzylideneamino)-2-methylhexanoic acid
CID 174162002
3-(benzylideneamino)-3-methylbutan-2-ol
CID 130129023
propan-2-yl (2S)-2-(benzylideneamino)-3-(2-methylphenyl)propanoate
CID 101036818
methyl 2,2-dimethylpropanoate;styrene
CID 144999518
2,2-dimethyl-N-(1-phenylethyl)pent-4-enamide
CID 71378994
dipropan-2-yl 2-[3-(benzylideneamino)-2-pyridinyl]propanedioate
CID 132598419
2-methylprop-2-enyl 2-(benzylideneamino)-2,2-diphenylacetate
CID 102321894
dipropan-2-yl 2-ethyl-2-phenylpropanedioate
CID 118088427
propan-2-yl 2-acetyl-2-propan-2-ylpent-4-enoate
CID 174581736
fluoro 2-methyl-2-phenylpent-4-enoate
CID 143008077
ethyl 2-phenylselanyl-2-propan-2-ylpent-4-enoate
CID 12012726

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(benzylideneamino)-2-methylpent-4-enoate?
The IUPAC name of propan-2-yl 2-(benzylideneamino)-2-methylpent-4-enoate (CID 11780229) is propan-2-yl 2-(benzylideneamino)-2-methylpent-4-enoate.
What is the SMILES notation for propan-2-yl 2-(benzylideneamino)-2-methylpent-4-enoate?
The canonical SMILES for propan-2-yl 2-(benzylideneamino)-2-methylpent-4-enoate is C=CCC(C)(/N=C/c1ccccc1)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-(benzylideneamino)-2-methylpent-4-enoate?
The InChIKey is SBFPYLNDZGHBTM-SFQUDFHCSA-N. The full InChI is InChI=1S/C16H21NO2/c1-5-11-16(4,15(18)19-13(2)3)17-12-14-9-7-6-8-10-14/h5-10,12-13H,1,11H2,2-4H3/b17-12+.
What are the key properties of propan-2-yl 2-(benzylideneamino)-2-methylpent-4-enoate?
propan-2-yl 2-(benzylideneamino)-2-methylpent-4-enoate has a molecular weight of 259.35 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(benzylideneamino)-2-methylpent-4-enoate is sourced from PubChem (CID 11780229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).