[(E)-2-(2-methylphenyl)ethenyl] 2,2-dimethylpropanoate

C14H18O2 — CID 147800278

IUPAC[(E)-2-(2-methylphenyl)ethenyl] 2,2-dimethylpropanoate
SMILESCc1ccccc1/C=C/OC(=O)C(C)(C)C
InChIInChI=1S/C14H18O2/c1-11-7-5-6-8-12(11)9-10-16-13(15)14(2,3)4/h5-10H,1-4H3/b10-9+
InChIKeyHLJRGAVQOLKVLG-MDZDMXLPSA-N
MW218.30 g/mol
LogP3.56
Rot. Bonds2

About [(E)-2-(2-methylphenyl)ethenyl] 2,2-dimethylpropanoate

[(E)-2-(2-methylphenyl)ethenyl] 2,2-dimethylpropanoate (PubChem CID 147800278) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is [(E)-2-(2-methylphenyl)ethenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(E)-2-(2-methylphenyl)ethenyl] 2,2-dimethylpropanoate
PubChem CID147800278
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name[(E)-2-(2-methylphenyl)ethenyl] 2,2-dimethylpropanoate
SMILESCc1ccccc1/C=C/OC(=O)C(C)(C)C
InChIInChI=1S/C14H18O2/c1-11-7-5-6-8-12(11)9-10-16-13(15)14(2,3)4/h5-10H,1-4H3/b10-9+
InChIKeyHLJRGAVQOLKVLG-MDZDMXLPSA-N
XLogP3.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

2,2-difluoro-4-(2-methylphenyl)but-3-enoic acid
CID 175582352
(E)-3-(2-methylphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 19564974
1-methyl-2-[6-(2-methylphenyl)hexa-1,3,5-trienyl]benzene
CID 2729839
[(Z)-4-hydroxy-4-phenylbut-1-enyl] 2,2-dimethylpropanoate
CID 101384599
1-(4-aminophenyl)-3-(2-methylphenyl)prop-2-en-1-one
CID 53405740
methyl N-[2-[(E)-2-(2-methylphenyl)ethenyl]phenyl]carbamate
CID 20667567
(E)-1-(4-bromophenyl)-3-(2-methylphenyl)prop-2-en-1-one
CID 6244990
ethyl 4-(2-methylphenyl)but-3-enoate
CID 86054840
1-(4-chlorophenyl)-3-(2-methylphenyl)prop-2-en-1-one
CID 5240637
(1E,4Z,6E)-5-hydroxy-1,7-bis(2-methylphenyl)hepta-1,4,6-trien-3-one
CID 11814409
(E)-1,3-bis(2-methylphenyl)prop-2-en-1-one;ethane
CID 91348083
[(E)-2-(2-methylphenyl)ethenyl]phosphonic acid
CID 19434418

Frequently Asked Questions

What is the IUPAC name of [(E)-2-(2-methylphenyl)ethenyl] 2,2-dimethylpropanoate?
The IUPAC name of [(E)-2-(2-methylphenyl)ethenyl] 2,2-dimethylpropanoate (CID 147800278) is [(E)-2-(2-methylphenyl)ethenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(E)-2-(2-methylphenyl)ethenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(E)-2-(2-methylphenyl)ethenyl] 2,2-dimethylpropanoate is Cc1ccccc1/C=C/OC(=O)C(C)(C)C.
What is the InChIKey of [(E)-2-(2-methylphenyl)ethenyl] 2,2-dimethylpropanoate?
The InChIKey is HLJRGAVQOLKVLG-MDZDMXLPSA-N. The full InChI is InChI=1S/C14H18O2/c1-11-7-5-6-8-12(11)9-10-16-13(15)14(2,3)4/h5-10H,1-4H3/b10-9+.
What are the key properties of [(E)-2-(2-methylphenyl)ethenyl] 2,2-dimethylpropanoate?
[(E)-2-(2-methylphenyl)ethenyl] 2,2-dimethylpropanoate has a molecular weight of 218.30 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-(2-methylphenyl)ethenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 147800278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).