methyl 4-butan-2-yl-2-methoxybenzoate

C13H18O3 — CID 123894176

IUPACmethyl 4-butan-2-yl-2-methoxybenzoate
SMILESCCC(C)c1ccc(C(=O)OC)c(OC)c1
InChIInChI=1S/C13H18O3/c1-5-9(2)10-6-7-11(13(14)16-4)12(8-10)15-3/h6-9H,5H2,1-4H3
InChIKeyYOFVTPYXODEVOR-UHFFFAOYSA-N
MW222.28 g/mol
LogP3.00
Rot. Bonds4

About methyl 4-butan-2-yl-2-methoxybenzoate

methyl 4-butan-2-yl-2-methoxybenzoate (PubChem CID 123894176) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is methyl 4-butan-2-yl-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-butan-2-yl-2-methoxybenzoate
PubChem CID123894176
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Namemethyl 4-butan-2-yl-2-methoxybenzoate
SMILESCCC(C)c1ccc(C(=O)OC)c(OC)c1
InChIInChI=1S/C13H18O3/c1-5-9(2)10-6-7-11(13(14)16-4)12(8-10)15-3/h6-9H,5H2,1-4H3
InChIKeyYOFVTPYXODEVOR-UHFFFAOYSA-N
XLogP3.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-methoxy-4-propan-2-ylbenzoate
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methyl 4-(2-amino-1-bromo-2-oxoethyl)-2-methoxybenzoate
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4-butan-2-yl-1,2-dimethoxybenzene
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4-butan-2-yl-2-methoxyphenol;methane
CID 158403359
methyl 2-methoxy-4-(2-methylpropylamino)benzoate
CID 83295320
(4-butan-2-ylphenyl) 2-methoxybenzoate
CID 23011207
2-methoxy-N-(2-methylpropyl)-4-propan-2-ylbenzamide
CID 110762907
1-(2-methoxy-4-propan-2-ylphenyl)-2-(propan-2-ylamino)ethanone
CID 98784318
(2-bromo-4-butan-2-ylphenyl) 5-bromo-2-methoxybenzoate
CID 17187856
N-[4-[(2R)-butan-2-yl]phenyl]-3-methoxynaphthalene-2-carboxamide
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methyl 4-but-1-ynyl-2-methoxybenzoate
CID 156878524

Frequently Asked Questions

What is the IUPAC name of methyl 4-butan-2-yl-2-methoxybenzoate?
The IUPAC name of methyl 4-butan-2-yl-2-methoxybenzoate (CID 123894176) is methyl 4-butan-2-yl-2-methoxybenzoate.
What is the SMILES notation for methyl 4-butan-2-yl-2-methoxybenzoate?
The canonical SMILES for methyl 4-butan-2-yl-2-methoxybenzoate is CCC(C)c1ccc(C(=O)OC)c(OC)c1.
What is the InChIKey of methyl 4-butan-2-yl-2-methoxybenzoate?
The InChIKey is YOFVTPYXODEVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-5-9(2)10-6-7-11(13(14)16-4)12(8-10)15-3/h6-9H,5H2,1-4H3.
What are the key properties of methyl 4-butan-2-yl-2-methoxybenzoate?
methyl 4-butan-2-yl-2-methoxybenzoate has a molecular weight of 222.28 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-butan-2-yl-2-methoxybenzoate is sourced from PubChem (CID 123894176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).