(4-ethenylphenyl)methyl 2,2-dimethylbutanoate

C15H20O2 — CID 20764938

IUPAC(4-ethenylphenyl)methyl 2,2-dimethylbutanoate
SMILESC=Cc1ccc(COC(=O)C(C)(C)CC)cc1
InChIInChI=1S/C15H20O2/c1-5-12-7-9-13(10-8-12)11-17-14(16)15(3,4)6-2/h5,7-10H,1,6,11H2,2-4H3
InChIKeyVWQVCCIYNLHSLL-UHFFFAOYSA-N
MW232.32 g/mol
LogP3.81
Rot. Bonds5

About (4-ethenylphenyl)methyl 2,2-dimethylbutanoate

(4-ethenylphenyl)methyl 2,2-dimethylbutanoate (PubChem CID 20764938) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is (4-ethenylphenyl)methyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(4-ethenylphenyl)methyl 2,2-dimethylbutanoate
PubChem CID20764938
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name(4-ethenylphenyl)methyl 2,2-dimethylbutanoate
SMILESC=Cc1ccc(COC(=O)C(C)(C)CC)cc1
InChIInChI=1S/C15H20O2/c1-5-12-7-9-13(10-8-12)11-17-14(16)15(3,4)6-2/h5,7-10H,1,6,11H2,2-4H3
InChIKeyVWQVCCIYNLHSLL-UHFFFAOYSA-N
XLogP3.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 2,2-dimethylbutanoate;(4-ethenylphenyl)methyl 2,2-dimethylbutanoate
CID 123217909
(4-ethenylphenyl)methyl 2,3,3-trimethyl-2-propan-2-ylbutanoate
CID 89207567
[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methyl 2,2-dimethylbutanoate
CID 153307234
benzyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate
CID 165018733
(4-ethenylphenyl)methyl 2-methylprop-2-enoate
CID 14794067
bis[(4-ethenylphenyl)methyl] hexanedioate
CID 23558427
(4-ethenylphenyl)methyl 4-(ethylamino)benzoate
CID 89090655
(4-ethenylphenyl) acetate;(4-ethenylphenyl)methyl acetate
CID 158634660
bis[(4-ethenylphenyl)methyl] 2,5-diacetylbenzene-1,4-dicarboxylate
CID 164789063
benzyl 2,2-dimethylbutanoate;1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-henicosamethylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylic acid
CID 123711022
prop-2-enyl 2,2-dimethylbutanoate
CID 18714422
pentacontamethyl 1-[(4-ethenylphenyl)methyl]-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99-pentacontamethylhenhectane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99-pentacontacarboxylate
CID 58427599

Frequently Asked Questions

What is the IUPAC name of (4-ethenylphenyl)methyl 2,2-dimethylbutanoate?
The IUPAC name of (4-ethenylphenyl)methyl 2,2-dimethylbutanoate (CID 20764938) is (4-ethenylphenyl)methyl 2,2-dimethylbutanoate.
What is the SMILES notation for (4-ethenylphenyl)methyl 2,2-dimethylbutanoate?
The canonical SMILES for (4-ethenylphenyl)methyl 2,2-dimethylbutanoate is C=Cc1ccc(COC(=O)C(C)(C)CC)cc1.
What is the InChIKey of (4-ethenylphenyl)methyl 2,2-dimethylbutanoate?
The InChIKey is VWQVCCIYNLHSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2/c1-5-12-7-9-13(10-8-12)11-17-14(16)15(3,4)6-2/h5,7-10H,1,6,11H2,2-4H3.
What are the key properties of (4-ethenylphenyl)methyl 2,2-dimethylbutanoate?
(4-ethenylphenyl)methyl 2,2-dimethylbutanoate has a molecular weight of 232.32 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethenylphenyl)methyl 2,2-dimethylbutanoate is sourced from PubChem (CID 20764938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).