methyl 2-[3-(3,3-dimethylbutyl)phenyl]acetate

C15H22O2 — CID 163670112

IUPACmethyl 2-[3-(3,3-dimethylbutyl)phenyl]acetate
SMILESCOC(=O)Cc1cccc(CCC(C)(C)C)c1
InChIInChI=1S/C15H22O2/c1-15(2,3)9-8-12-6-5-7-13(10-12)11-14(16)17-4/h5-7,10H,8-9,11H2,1-4H3
InChIKeyJBUHYIFHAWYBCJ-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.38
Rot. Bonds4

About methyl 2-[3-(3,3-dimethylbutyl)phenyl]acetate

methyl 2-[3-(3,3-dimethylbutyl)phenyl]acetate (PubChem CID 163670112) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is methyl 2-[3-(3,3-dimethylbutyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(3,3-dimethylbutyl)phenyl]acetate
PubChem CID163670112
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Namemethyl 2-[3-(3,3-dimethylbutyl)phenyl]acetate
SMILESCOC(=O)Cc1cccc(CCC(C)(C)C)c1
InChIInChI=1S/C15H22O2/c1-15(2,3)9-8-12-6-5-7-13(10-12)11-14(16)17-4/h5-7,10H,8-9,11H2,1-4H3
InChIKeyJBUHYIFHAWYBCJ-UHFFFAOYSA-N
XLogP3.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 89333992
2-[3-(2-methoxy-2-oxoethyl)phenyl]ethanethioic S-acid
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methyl 2-[3-(methoxymethyl)phenyl]acetate
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methyl 2-[3-[(Z)-pent-3-enyl]phenyl]acetate
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methyl 2-(3-ethylphenyl)acetate;zinc;hydroiodide
CID 87916986
dimethyl 2-[3-(2-methoxy-2-oxoethyl)phenyl]-2-methylpropanedioate
CID 67076719
methyl 2-[3-(methylsulfinylmethyl)phenyl]acetate
CID 144641102
methyl 2-[3-(trifluoromethyl)phenyl]acetate;molecular nitrogen
CID 175534080
tert-butyl N-[3-(3,3-dimethylbutyl)phenyl]carbamate
CID 139689119
CID 172801156
CID 172801156
methyl 2-(3-carbamothioylphenyl)acetate
CID 155859053
CID 58539714
CID 58539714

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(3,3-dimethylbutyl)phenyl]acetate?
The IUPAC name of methyl 2-[3-(3,3-dimethylbutyl)phenyl]acetate (CID 163670112) is methyl 2-[3-(3,3-dimethylbutyl)phenyl]acetate.
What is the SMILES notation for methyl 2-[3-(3,3-dimethylbutyl)phenyl]acetate?
The canonical SMILES for methyl 2-[3-(3,3-dimethylbutyl)phenyl]acetate is COC(=O)Cc1cccc(CCC(C)(C)C)c1.
What is the InChIKey of methyl 2-[3-(3,3-dimethylbutyl)phenyl]acetate?
The InChIKey is JBUHYIFHAWYBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-15(2,3)9-8-12-6-5-7-13(10-12)11-14(16)17-4/h5-7,10H,8-9,11H2,1-4H3.
What are the key properties of methyl 2-[3-(3,3-dimethylbutyl)phenyl]acetate?
methyl 2-[3-(3,3-dimethylbutyl)phenyl]acetate has a molecular weight of 234.34 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(3,3-dimethylbutyl)phenyl]acetate is sourced from PubChem (CID 163670112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).