ethyl 2-methylidene-3-phenylbutanoate

C13H16O2 — CID 10081635

IUPACethyl 2-methylidene-3-phenylbutanoate
SMILESC=C(C(=O)OCC)C(C)c1ccccc1
InChIInChI=1S/C13H16O2/c1-4-15-13(14)11(3)10(2)12-8-6-5-7-9-12/h5-10H,3-4H2,1-2H3
InChIKeyYHBSIENPRGNVFG-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.91
Rot. Bonds4

About ethyl 2-methylidene-3-phenylbutanoate

ethyl 2-methylidene-3-phenylbutanoate (PubChem CID 10081635) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is ethyl 2-methylidene-3-phenylbutanoate.

Molecular Properties

Compound Nameethyl 2-methylidene-3-phenylbutanoate
PubChem CID10081635
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Nameethyl 2-methylidene-3-phenylbutanoate
SMILESC=C(C(=O)OCC)C(C)c1ccccc1
InChIInChI=1S/C13H16O2/c1-4-15-13(14)11(3)10(2)12-8-6-5-7-9-12/h5-10H,3-4H2,1-2H3
InChIKeyYHBSIENPRGNVFG-UHFFFAOYSA-N
XLogP2.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl 2-methylidene-3-phenylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2S)-2-phenylpropanoate
CID 7204861
ethyl (3R,4S)-4-hydroxy-2-methylidene-3,4-diphenylbutanoate
CID 122190267
ethyl 2-[(R)-anilino(phenyl)methyl]prop-2-enoate
CID 102132707
ethyl (4R)-4-hydroxy-2-methylidene-4-phenylbutanoate
CID 101053661
diethyl 2-methylidene-3-[nitro(phenyl)methyl]butanedioate
CID 101497480
ethyl 2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]prop-2-enoate
CID 134940526
diethyl 2-[(2S)-2-phenylpropylidene]propanedioate
CID 101044093
ethyl 2-[(2-bromophenyl)-hydroxymethyl]prop-2-enoate
CID 43186313
(3R)-2-methylidene-1,3-diphenylbutan-1-one
CID 10014345
ethoxyethane;2-phenylpropanoic acid
CID 174766454
ethyl 2-[(naphthalen-1-ylamino)-phenylmethyl]prop-2-enoate
CID 66560172
diethyl (3R)-2-oxo-3-phenylbutanedioate
CID 51381093

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylidene-3-phenylbutanoate?
The IUPAC name of ethyl 2-methylidene-3-phenylbutanoate (CID 10081635) is ethyl 2-methylidene-3-phenylbutanoate.
What is the SMILES notation for ethyl 2-methylidene-3-phenylbutanoate?
The canonical SMILES for ethyl 2-methylidene-3-phenylbutanoate is C=C(C(=O)OCC)C(C)c1ccccc1.
What is the InChIKey of ethyl 2-methylidene-3-phenylbutanoate?
The InChIKey is YHBSIENPRGNVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2/c1-4-15-13(14)11(3)10(2)12-8-6-5-7-9-12/h5-10H,3-4H2,1-2H3.
What are the key properties of ethyl 2-methylidene-3-phenylbutanoate?
ethyl 2-methylidene-3-phenylbutanoate has a molecular weight of 204.27 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylidene-3-phenylbutanoate is sourced from PubChem (CID 10081635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).