[3-methyl-3-(3,4,5-trimethoxyphenyl)butyl] benzoate

C21H26O5 — CID 138977904

IUPAC[3-methyl-3-(3,4,5-trimethoxyphenyl)butyl] benzoate
SMILESCOc1cc(C(C)(C)CCOC(=O)c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C21H26O5/c1-21(2,11-12-26-20(22)15-9-7-6-8-10-15)16-13-17(23-3)19(25-5)18(14-16)24-4/h6-10,13-14H,11-12H2,1-5H3
InChIKeyGSCFROKEEYUMHG-UHFFFAOYSA-N
MW358.43 g/mol
LogP4.24
Rot. Bonds8

About [3-methyl-3-(3,4,5-trimethoxyphenyl)butyl] benzoate

[3-methyl-3-(3,4,5-trimethoxyphenyl)butyl] benzoate (PubChem CID 138977904) has the molecular formula C21H26O5 and a molecular weight of 358.43 g/mol. Its IUPAC name is [3-methyl-3-(3,4,5-trimethoxyphenyl)butyl] benzoate.

Molecular Properties

Compound Name[3-methyl-3-(3,4,5-trimethoxyphenyl)butyl] benzoate
PubChem CID138977904
Molecular FormulaC21H26O5
Molecular Weight358.43 g/mol
Exact Mass358.18
IUPAC Name[3-methyl-3-(3,4,5-trimethoxyphenyl)butyl] benzoate
SMILESCOc1cc(C(C)(C)CCOC(=O)c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C21H26O5/c1-21(2,11-12-26-20(22)15-9-7-6-8-10-15)16-13-17(23-3)19(25-5)18(14-16)24-4/h6-10,13-14H,11-12H2,1-5H3
InChIKeyGSCFROKEEYUMHG-UHFFFAOYSA-N
XLogP4.24
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3-hydroperoxy-3-methylbutyl) benzoate
CID 11160428
2-benzoyloxyethyl 2,3,4-trimethoxybenzoate
CID 30194766
3,3,4,4-tetrafluoropentyl benzoate
CID 58568301
2-hydroxy-2-phenyl-2-(3,4,5-trimethoxyphenyl)acetic acid
CID 139609935
2-(2-methylphenoxy)ethyl 3,4,5-trimethoxybenzoate
CID 8013093
4,4-dimethylpentyl benzoate
CID 138733970
4-methyl-4-phenyl-N-(3,4,5-trimethoxyphenyl)pentanamide
CID 110356184
(3,5-dihydroxy-3-methylpentyl) benzoate
CID 67520822
2-[tert-butyl(methyl)amino]ethyl 3,4,5-trimethoxybenzoate
CID 132794544
azane;2-methoxyethyl benzoate
CID 174560204
(5-bromo-3-hydroxy-3-methylpentyl) benzoate
CID 67520597
5-(1-hydroxy-2-methylpropan-2-yl)-2,3-dimethoxybenzaldehyde
CID 117349266

Frequently Asked Questions

What is the IUPAC name of [3-methyl-3-(3,4,5-trimethoxyphenyl)butyl] benzoate?
The IUPAC name of [3-methyl-3-(3,4,5-trimethoxyphenyl)butyl] benzoate (CID 138977904) is [3-methyl-3-(3,4,5-trimethoxyphenyl)butyl] benzoate.
What is the SMILES notation for [3-methyl-3-(3,4,5-trimethoxyphenyl)butyl] benzoate?
The canonical SMILES for [3-methyl-3-(3,4,5-trimethoxyphenyl)butyl] benzoate is COc1cc(C(C)(C)CCOC(=O)c2ccccc2)cc(OC)c1OC.
What is the InChIKey of [3-methyl-3-(3,4,5-trimethoxyphenyl)butyl] benzoate?
The InChIKey is GSCFROKEEYUMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O5/c1-21(2,11-12-26-20(22)15-9-7-6-8-10-15)16-13-17(23-3)19(25-5)18(14-16)24-4/h6-10,13-14H,11-12H2,1-5H3.
What are the key properties of [3-methyl-3-(3,4,5-trimethoxyphenyl)butyl] benzoate?
[3-methyl-3-(3,4,5-trimethoxyphenyl)butyl] benzoate has a molecular weight of 358.43 g/mol, XLogP of 4.24, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-3-(3,4,5-trimethoxyphenyl)butyl] benzoate is sourced from PubChem (CID 138977904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).