methyl (Z)-3-(3,5-dimethylphenyl)but-2-enoate

C13H16O2 — CID 11790323

IUPACmethyl (Z)-3-(3,5-dimethylphenyl)but-2-enoate
SMILESCOC(=O)/C=C(/C)c1cc(C)cc(C)c1
InChIInChI=1S/C13H16O2/c1-9-5-10(2)7-12(6-9)11(3)8-13(14)15-4/h5-8H,1-4H3/b11-8-
InChIKeyMFDBUQKFUGMJRA-FLIBITNWSA-N
MW204.27 g/mol
LogP2.88
Rot. Bonds2

About methyl (Z)-3-(3,5-dimethylphenyl)but-2-enoate

methyl (Z)-3-(3,5-dimethylphenyl)but-2-enoate (PubChem CID 11790323) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is methyl (Z)-3-(3,5-dimethylphenyl)but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-(3,5-dimethylphenyl)but-2-enoate
PubChem CID11790323
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Namemethyl (Z)-3-(3,5-dimethylphenyl)but-2-enoate
SMILESCOC(=O)/C=C(/C)c1cc(C)cc(C)c1
InChIInChI=1S/C13H16O2/c1-9-5-10(2)7-12(6-9)11(3)8-13(14)15-4/h5-8H,1-4H3/b11-8-
InChIKeyMFDBUQKFUGMJRA-FLIBITNWSA-N
XLogP2.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-(3,5-dimethylphenyl)but-2-enoate?
The IUPAC name of methyl (Z)-3-(3,5-dimethylphenyl)but-2-enoate (CID 11790323) is methyl (Z)-3-(3,5-dimethylphenyl)but-2-enoate.
What is the SMILES notation for methyl (Z)-3-(3,5-dimethylphenyl)but-2-enoate?
The canonical SMILES for methyl (Z)-3-(3,5-dimethylphenyl)but-2-enoate is COC(=O)/C=C(/C)c1cc(C)cc(C)c1.
What is the InChIKey of methyl (Z)-3-(3,5-dimethylphenyl)but-2-enoate?
The InChIKey is MFDBUQKFUGMJRA-FLIBITNWSA-N. The full InChI is InChI=1S/C13H16O2/c1-9-5-10(2)7-12(6-9)11(3)8-13(14)15-4/h5-8H,1-4H3/b11-8-.
What are the key properties of methyl (Z)-3-(3,5-dimethylphenyl)but-2-enoate?
methyl (Z)-3-(3,5-dimethylphenyl)but-2-enoate has a molecular weight of 204.27 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-(3,5-dimethylphenyl)but-2-enoate is sourced from PubChem (CID 11790323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).