methyl 2-ethyl-4-phenylbuta-2,3-dienoate

C13H14O2 — CID 132532448

IUPACmethyl 2-ethyl-4-phenylbuta-2,3-dienoate
SMILESCCC(=C=Cc1ccccc1)C(=O)OC
InChIInChI=1S/C13H14O2/c1-3-12(13(14)15-2)10-9-11-7-5-4-6-8-11/h4-9H,3H2,1-2H3
InChIKeySGHNOTGCULZJLY-UHFFFAOYSA-N
MW202.25 g/mol
LogP2.81
Rot. Bonds3

About methyl 2-ethyl-4-phenylbuta-2,3-dienoate

methyl 2-ethyl-4-phenylbuta-2,3-dienoate (PubChem CID 132532448) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is methyl 2-ethyl-4-phenylbuta-2,3-dienoate.

Molecular Properties

Compound Namemethyl 2-ethyl-4-phenylbuta-2,3-dienoate
PubChem CID132532448
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Namemethyl 2-ethyl-4-phenylbuta-2,3-dienoate
SMILESCCC(=C=Cc1ccccc1)C(=O)OC
InChIInChI=1S/C13H14O2/c1-3-12(13(14)15-2)10-9-11-7-5-4-6-8-11/h4-9H,3H2,1-2H3
InChIKeySGHNOTGCULZJLY-UHFFFAOYSA-N
XLogP2.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 52.81
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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Related Compounds

ethyl 2-ethyl-4-(4-methylphenyl)buta-2,3-dienoate
CID 44605264
methyl 2-[2-(3-methylphenyl)ethenylidene]hexanoate
CID 102499654
methyl 2-methylidene-3,5-diphenylpenta-3,4-dienoate
CID 102496059
methyl 2-benzylidene-3-oxopentanoate
CID 71420847
3-trimethylsilylprop-2-ynyl 2-(2-phenylethenylidene)pentanoate
CID 102323356
methyl 3-ethyl-2-methyl-5-phenylpenta-2,4-dienoate
CID 174309939
3-trimethylsilylprop-2-ynyl 2-benzyl-4-phenylbuta-2,3-dienoate
CID 102323358
methyl (Z)-3-phenyl-2-(sulfanylmethyl)prop-2-enoate
CID 42598055
dimethyl 2-benzylidenebutanedioate
CID 4688794
methyl 2-(anilinomethylidene)butanoate
CID 174882516
2-benzylidene-3-methoxycarbonyl-4-phenylbut-3-enoic acid
CID 4736767
2-phenylethenyl propanoate
CID 15502186

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-4-phenylbuta-2,3-dienoate?
The IUPAC name of methyl 2-ethyl-4-phenylbuta-2,3-dienoate (CID 132532448) is methyl 2-ethyl-4-phenylbuta-2,3-dienoate.
What is the SMILES notation for methyl 2-ethyl-4-phenylbuta-2,3-dienoate?
The canonical SMILES for methyl 2-ethyl-4-phenylbuta-2,3-dienoate is CCC(=C=Cc1ccccc1)C(=O)OC.
What is the InChIKey of methyl 2-ethyl-4-phenylbuta-2,3-dienoate?
The InChIKey is SGHNOTGCULZJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2/c1-3-12(13(14)15-2)10-9-11-7-5-4-6-8-11/h4-9H,3H2,1-2H3.
What are the key properties of methyl 2-ethyl-4-phenylbuta-2,3-dienoate?
methyl 2-ethyl-4-phenylbuta-2,3-dienoate has a molecular weight of 202.25 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-4-phenylbuta-2,3-dienoate is sourced from PubChem (CID 132532448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).