methyl (2Z)-2-benzylidene-4-methoxybutanoate

C13H16O3 — CID 122641210

IUPACmethyl (2Z)-2-benzylidene-4-methoxybutanoate
SMILESCOCC/C(=C/c1ccccc1)C(=O)OC
InChIInChI=1S/C13H16O3/c1-15-9-8-12(13(14)16-2)10-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3/b12-10-
InChIKeyUBLIPIOPEPTWQE-BENRWUELSA-N
MW220.27 g/mol
LogP2.28
Rot. Bonds5

About methyl (2Z)-2-benzylidene-4-methoxybutanoate

methyl (2Z)-2-benzylidene-4-methoxybutanoate (PubChem CID 122641210) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is methyl (2Z)-2-benzylidene-4-methoxybutanoate.

Molecular Properties

Compound Namemethyl (2Z)-2-benzylidene-4-methoxybutanoate
PubChem CID122641210
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Namemethyl (2Z)-2-benzylidene-4-methoxybutanoate
SMILESCOCC/C(=C/c1ccccc1)C(=O)OC
InChIInChI=1S/C13H16O3/c1-15-9-8-12(13(14)16-2)10-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3/b12-10-
InChIKeyUBLIPIOPEPTWQE-BENRWUELSA-N
XLogP2.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-benzylidene-4-methoxybutanoic acid
CID 150039493
methyl (Z)-3-phenyl-2-(sulfanylmethyl)prop-2-enoate
CID 42598055
methyl (2E)-2-benzylidene-4-[tert-butyl(dimethyl)silyl]oxybutanoate
CID 101432797
dimethyl 2-benzylidenebutanedioate
CID 4688794
2-benzylidene-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butanamide
CID 67388361
trifluoro-[(Z)-2-methoxycarbonyl-3-phenylprop-2-enyl]boranuide
CID 102173037
methyl (E)-2-(acetyloxymethyl)-3-phenylprop-2-enoate
CID 10889836
methyl (E)-3-phenyl-2-[(propan-2-ylamino)methyl]prop-2-enoate
CID 10513819
methyl 2-[(3-chloro-1,4-dimethoxynaphthalen-2-yl)methylidene]-4-methoxybutanoate
CID 68775221
2-methoxyethyl 2-methoxy-3-phenylprop-2-enoate
CID 150649669
methyl 2-benzylidenepentanoate;methyl 2-methyl-3-phenylhex-2-enoate
CID 175495515
1-O-ethyl 5-O-methyl (2E)-2-benzylidenepentanedioate
CID 102507617

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-benzylidene-4-methoxybutanoate?
The IUPAC name of methyl (2Z)-2-benzylidene-4-methoxybutanoate (CID 122641210) is methyl (2Z)-2-benzylidene-4-methoxybutanoate.
What is the SMILES notation for methyl (2Z)-2-benzylidene-4-methoxybutanoate?
The canonical SMILES for methyl (2Z)-2-benzylidene-4-methoxybutanoate is COCC/C(=C/c1ccccc1)C(=O)OC.
What is the InChIKey of methyl (2Z)-2-benzylidene-4-methoxybutanoate?
The InChIKey is UBLIPIOPEPTWQE-BENRWUELSA-N. The full InChI is InChI=1S/C13H16O3/c1-15-9-8-12(13(14)16-2)10-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3/b12-10-.
What are the key properties of methyl (2Z)-2-benzylidene-4-methoxybutanoate?
methyl (2Z)-2-benzylidene-4-methoxybutanoate has a molecular weight of 220.27 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-benzylidene-4-methoxybutanoate is sourced from PubChem (CID 122641210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).