methyl 2-methyl-2-(1-phenylethyl)but-3-enoate

C14H18O2 — CID 174886217

IUPACmethyl 2-methyl-2-(1-phenylethyl)but-3-enoate
SMILESC=CC(C)(C(=O)OC)C(C)c1ccccc1
InChIInChI=1S/C14H18O2/c1-5-14(3,13(15)16-4)11(2)12-9-7-6-8-10-12/h5-11H,1H2,2-4H3
InChIKeyCRHFPWWCAAFRTQ-UHFFFAOYSA-N
MW218.30 g/mol
LogP3.16
Rot. Bonds4

About methyl 2-methyl-2-(1-phenylethyl)but-3-enoate

methyl 2-methyl-2-(1-phenylethyl)but-3-enoate (PubChem CID 174886217) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is methyl 2-methyl-2-(1-phenylethyl)but-3-enoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-(1-phenylethyl)but-3-enoate
PubChem CID174886217
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Namemethyl 2-methyl-2-(1-phenylethyl)but-3-enoate
SMILESC=CC(C)(C(=O)OC)C(C)c1ccccc1
InChIInChI=1S/C14H18O2/c1-5-14(3,13(15)16-4)11(2)12-9-7-6-8-10-12/h5-11H,1H2,2-4H3
InChIKeyCRHFPWWCAAFRTQ-UHFFFAOYSA-N
XLogP3.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl 2-methyl-2-(1-phenylethyl)but-3-enoate 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

(2S)-2-methyl-2-[(1S)-1-phenylethyl]but-3-enoic acid
CID 101139802
methyl 3-amino-2,2-dimethyl-3-phenylpropanoate;hydrochloride
CID 14426986
methyl (2S,3S)-2,3-dihydroxy-2-methyl-3-phenylpropanoate
CID 13435156
methyl 2,2-dimethylpropanoate;styrene
CID 144999518
1,1-dimethoxy-2-phenylpropan-1-ol
CID 102056743
dimethyl 2-phenyl-2-propan-2-ylpropanedioate
CID 142728088
methyl 2-acetamido-3-hydroxy-2-methyl-3-phenylpropanoate
CID 3841586
methyl 2-hydroxy-2-methyl-3-(1-phenylethylamino)propanoate
CID 104643578
methyl 2,2,3-trimethyl-4-phenylhexanoate
CID 155280423
[(2S)-3-methoxy-3-methylbutan-2-yl]benzene
CID 67208370
methyl 2-methyl-2-[(3-methyl-1-phenylbutyl)amino]propanoate
CID 43725966
(3R,4R)-2,3-dimethyl-4-phenylpent-1-en-3-ol
CID 10261932

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-(1-phenylethyl)but-3-enoate?
The IUPAC name of methyl 2-methyl-2-(1-phenylethyl)but-3-enoate (CID 174886217) is methyl 2-methyl-2-(1-phenylethyl)but-3-enoate.
What is the SMILES notation for methyl 2-methyl-2-(1-phenylethyl)but-3-enoate?
The canonical SMILES for methyl 2-methyl-2-(1-phenylethyl)but-3-enoate is C=CC(C)(C(=O)OC)C(C)c1ccccc1.
What is the InChIKey of methyl 2-methyl-2-(1-phenylethyl)but-3-enoate?
The InChIKey is CRHFPWWCAAFRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-5-14(3,13(15)16-4)11(2)12-9-7-6-8-10-12/h5-11H,1H2,2-4H3.
What are the key properties of methyl 2-methyl-2-(1-phenylethyl)but-3-enoate?
methyl 2-methyl-2-(1-phenylethyl)but-3-enoate has a molecular weight of 218.30 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-(1-phenylethyl)but-3-enoate is sourced from PubChem (CID 174886217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).