methyl 3-tert-butyl-5-(ethoxymethyl)benzoate

C15H22O3 — CID 58136853

IUPACmethyl 3-tert-butyl-5-(ethoxymethyl)benzoate
SMILESCCOCc1cc(C(=O)OC)cc(C(C)(C)C)c1
InChIInChI=1S/C15H22O3/c1-6-18-10-11-7-12(14(16)17-5)9-13(8-11)15(2,3)4/h7-9H,6,10H2,1-5H3
InChIKeySKAHPWIEGKWICC-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.31
Rot. Bonds4

About methyl 3-tert-butyl-5-(ethoxymethyl)benzoate

methyl 3-tert-butyl-5-(ethoxymethyl)benzoate (PubChem CID 58136853) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is methyl 3-tert-butyl-5-(ethoxymethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-tert-butyl-5-(ethoxymethyl)benzoate
PubChem CID58136853
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Namemethyl 3-tert-butyl-5-(ethoxymethyl)benzoate
SMILESCCOCc1cc(C(=O)OC)cc(C(C)(C)C)c1
InChIInChI=1S/C15H22O3/c1-6-18-10-11-7-12(14(16)17-5)9-13(8-11)15(2,3)4/h7-9H,6,10H2,1-5H3
InChIKeySKAHPWIEGKWICC-UHFFFAOYSA-N
XLogP3.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-ditert-butylbenzoic acid;methyl 3,5-ditert-butylbenzoate
CID 161481507
1-[3-tert-butyl-5-(propoxymethyl)phenyl]ethanone
CID 58136896
methyl 3-tert-butyl-5-chlorobenzoate
CID 24729628
3-(bromomethyl)-5-(ethoxymethyl)benzoic acid
CID 21250898
1-tert-butyl-3,5-bis(methoxymethyl)benzene
CID 123490967
methyl 3,5-bis[(4-tert-butylphenyl)methoxy]benzoate
CID 135035006
3-ethoxycarbonyl-5-(methoxymethyl)benzoic acid
CID 69129941
ethyl 3-amino-5-tert-butylbenzoate
CID 66733097
methyl 4-(ethoxymethoxymethyl)-2,6-dimethylbenzoate
CID 168944516
dimethyl 5-(chloromethyl)benzene-1,3-dicarboxylate
CID 45108192
propyl 3,5-ditert-butylbenzoate
CID 70182189
dimethyl 5-(propylamino)benzene-1,3-dicarboxylate
CID 63091629

Frequently Asked Questions

What is the IUPAC name of methyl 3-tert-butyl-5-(ethoxymethyl)benzoate?
The IUPAC name of methyl 3-tert-butyl-5-(ethoxymethyl)benzoate (CID 58136853) is methyl 3-tert-butyl-5-(ethoxymethyl)benzoate.
What is the SMILES notation for methyl 3-tert-butyl-5-(ethoxymethyl)benzoate?
The canonical SMILES for methyl 3-tert-butyl-5-(ethoxymethyl)benzoate is CCOCc1cc(C(=O)OC)cc(C(C)(C)C)c1.
What is the InChIKey of methyl 3-tert-butyl-5-(ethoxymethyl)benzoate?
The InChIKey is SKAHPWIEGKWICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-6-18-10-11-7-12(14(16)17-5)9-13(8-11)15(2,3)4/h7-9H,6,10H2,1-5H3.
What are the key properties of methyl 3-tert-butyl-5-(ethoxymethyl)benzoate?
methyl 3-tert-butyl-5-(ethoxymethyl)benzoate has a molecular weight of 250.34 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-tert-butyl-5-(ethoxymethyl)benzoate is sourced from PubChem (CID 58136853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).