(4-ethenylphenyl)methyl 2,3,3-trimethyl-2-propan-2-ylbutanoate

C19H28O2 — CID 89207567

IUPAC(4-ethenylphenyl)methyl 2,3,3-trimethyl-2-propan-2-ylbutanoate
SMILESC=Cc1ccc(COC(=O)C(C)(C(C)C)C(C)(C)C)cc1
InChIInChI=1S/C19H28O2/c1-8-15-9-11-16(12-10-15)13-21-17(20)19(7,14(2)3)18(4,5)6/h8-12,14H,1,13H2,2-7H3
InChIKeyOJWGWAKZFOJVJA-UHFFFAOYSA-N
MW288.43 g/mol
LogP5.08
Rot. Bonds5

About (4-ethenylphenyl)methyl 2,3,3-trimethyl-2-propan-2-ylbutanoate

(4-ethenylphenyl)methyl 2,3,3-trimethyl-2-propan-2-ylbutanoate (PubChem CID 89207567) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is (4-ethenylphenyl)methyl 2,3,3-trimethyl-2-propan-2-ylbutanoate.

Molecular Properties

Compound Name(4-ethenylphenyl)methyl 2,3,3-trimethyl-2-propan-2-ylbutanoate
PubChem CID89207567
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name(4-ethenylphenyl)methyl 2,3,3-trimethyl-2-propan-2-ylbutanoate
SMILESC=Cc1ccc(COC(=O)C(C)(C(C)C)C(C)(C)C)cc1
InChIInChI=1S/C19H28O2/c1-8-15-9-11-16(12-10-15)13-21-17(20)19(7,14(2)3)18(4,5)6/h8-12,14H,1,13H2,2-7H3
InChIKeyOJWGWAKZFOJVJA-UHFFFAOYSA-N
XLogP5.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.43
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4-ethenylphenyl)methyl 2,2-dimethylbutanoate
CID 20764938
tert-butyl 2,2-dimethylbutanoate;(4-ethenylphenyl)methyl 2,2-dimethylbutanoate
CID 123217909
(4-ethenylphenyl)methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 102262416
(4-ethenylphenyl)methyl 2-methylprop-2-enoate
CID 14794067
bis[(4-ethenylphenyl)methyl] hexanedioate
CID 23558427
(4-ethenylphenyl) acetate;(4-ethenylphenyl)methyl acetate
CID 158634660
bis[(4-ethenylphenyl)methyl] 2,5-diacetylbenzene-1,4-dicarboxylate
CID 164789063
(2S)-2-amino-4-[(4-ethenylphenyl)methoxy]-4-oxobutanoic acid
CID 102125035
2-[(4-ethenylphenyl)methoxy]propan-1-ol
CID 21035602
1-[(4-ethenylphenyl)methylperoxy]propan-2-ol
CID 141437530
tert-butyl 4-(4-ethenylphenyl)-2-methyl-2-(trifluoromethyl)butanoate
CID 20710305
1-O'-[(4-ethenylphenyl)methyl] 1-O-methyl 2-methylcyclopropane-1,1-dicarboxylate
CID 118199261

Frequently Asked Questions

What is the IUPAC name of (4-ethenylphenyl)methyl 2,3,3-trimethyl-2-propan-2-ylbutanoate?
The IUPAC name of (4-ethenylphenyl)methyl 2,3,3-trimethyl-2-propan-2-ylbutanoate (CID 89207567) is (4-ethenylphenyl)methyl 2,3,3-trimethyl-2-propan-2-ylbutanoate.
What is the SMILES notation for (4-ethenylphenyl)methyl 2,3,3-trimethyl-2-propan-2-ylbutanoate?
The canonical SMILES for (4-ethenylphenyl)methyl 2,3,3-trimethyl-2-propan-2-ylbutanoate is C=Cc1ccc(COC(=O)C(C)(C(C)C)C(C)(C)C)cc1.
What is the InChIKey of (4-ethenylphenyl)methyl 2,3,3-trimethyl-2-propan-2-ylbutanoate?
The InChIKey is OJWGWAKZFOJVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O2/c1-8-15-9-11-16(12-10-15)13-21-17(20)19(7,14(2)3)18(4,5)6/h8-12,14H,1,13H2,2-7H3.
What are the key properties of (4-ethenylphenyl)methyl 2,3,3-trimethyl-2-propan-2-ylbutanoate?
(4-ethenylphenyl)methyl 2,3,3-trimethyl-2-propan-2-ylbutanoate has a molecular weight of 288.43 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethenylphenyl)methyl 2,3,3-trimethyl-2-propan-2-ylbutanoate is sourced from PubChem (CID 89207567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).