methyl 4-[(Z)-but-2-enyl]benzoate

C12H14O2 — CID 102391629

IUPACmethyl 4-[(Z)-but-2-enyl]benzoate
SMILESC/C=C\Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C12H14O2/c1-3-4-5-10-6-8-11(9-7-10)12(13)14-2/h3-4,6-9H,5H2,1-2H3/b4-3-
InChIKeyWULIYWAGPHPXPB-ARJAWSKDSA-N
MW190.24 g/mol
LogP2.59
Rot. Bonds3

About methyl 4-[(Z)-but-2-enyl]benzoate

methyl 4-[(Z)-but-2-enyl]benzoate (PubChem CID 102391629) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is methyl 4-[(Z)-but-2-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(Z)-but-2-enyl]benzoate
PubChem CID102391629
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Namemethyl 4-[(Z)-but-2-enyl]benzoate
SMILESC/C=C\Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C12H14O2/c1-3-4-5-10-6-8-11(9-7-10)12(13)14-2/h3-4,6-9H,5H2,1-2H3/b4-3-
InChIKeyWULIYWAGPHPXPB-ARJAWSKDSA-N
XLogP2.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(3-aminoprop-2-enyl)benzoate
CID 66876620
methyl 4-(4-oxobut-2-enyl)benzoate
CID 175523565
methyl 4-(aminomethyl)benzoate;molecular hydrogen
CID 143345470
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
methyl 4-[3-(4-methoxycarbonylphenyl)propyl]benzoate
CID 4063050
3-(4-methoxycarbonylphenyl)propanoic acid
CID 22716688
methyl 4-[(4-aminophenyl)methyl]benzoate
CID 68972848
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676
2-(4-methoxycarbonylphenyl)acetic acid
CID 10797879
methyl 4-(2-amino-2-sulfanylideneethyl)benzoate
CID 58127823
[4-[(E)-but-2-enyl]phenyl] acetate
CID 56613774
methyl 4-[(2R)-2-aminopropyl]benzoate
CID 22823241

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-but-2-enyl]benzoate?
The IUPAC name of methyl 4-[(Z)-but-2-enyl]benzoate (CID 102391629) is methyl 4-[(Z)-but-2-enyl]benzoate.
What is the SMILES notation for methyl 4-[(Z)-but-2-enyl]benzoate?
The canonical SMILES for methyl 4-[(Z)-but-2-enyl]benzoate is C/C=C\Cc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[(Z)-but-2-enyl]benzoate?
The InChIKey is WULIYWAGPHPXPB-ARJAWSKDSA-N. The full InChI is InChI=1S/C12H14O2/c1-3-4-5-10-6-8-11(9-7-10)12(13)14-2/h3-4,6-9H,5H2,1-2H3/b4-3-.
What are the key properties of methyl 4-[(Z)-but-2-enyl]benzoate?
methyl 4-[(Z)-but-2-enyl]benzoate has a molecular weight of 190.24 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-but-2-enyl]benzoate is sourced from PubChem (CID 102391629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).