ethyl 2-hydroxy-4,6-dimethylbenzoate;ethyl 2,4,6-trimethylbenzoate

C23H30O5 — CID 159167019

IUPACethyl 2-hydroxy-4,6-dimethylbenzoate;ethyl 2,4,6-trimethylbenzoate
SMILESCCOC(=O)c1c(C)cc(C)cc1C.CCOC(=O)c1c(C)cc(C)cc1O
InChIInChI=1S/C12H16O2.C11H14O3/c1-5-14-12(13)11-9(3)6-8(2)7-10(11)4;1-4-14-11(13)10-8(3)5-7(2)6-9(10)12/h6-7H,5H2,1-4H3;5-6,12H,4H2,1-3H3
InChIKeyKLEUWGGILAYANL-UHFFFAOYSA-N
MW386.49 g/mol
LogP4.97
Rot. Bonds4

About ethyl 2-hydroxy-4,6-dimethylbenzoate;ethyl 2,4,6-trimethylbenzoate

ethyl 2-hydroxy-4,6-dimethylbenzoate;ethyl 2,4,6-trimethylbenzoate (PubChem CID 159167019) has the molecular formula C23H30O5 and a molecular weight of 386.49 g/mol. Its IUPAC name is ethyl 2-hydroxy-4,6-dimethylbenzoate;ethyl 2,4,6-trimethylbenzoate.

Molecular Properties

Compound Nameethyl 2-hydroxy-4,6-dimethylbenzoate;ethyl 2,4,6-trimethylbenzoate
PubChem CID159167019
Molecular FormulaC23H30O5
Molecular Weight386.49 g/mol
Exact Mass386.21
IUPAC Nameethyl 2-hydroxy-4,6-dimethylbenzoate;ethyl 2,4,6-trimethylbenzoate
SMILESCCOC(=O)c1c(C)cc(C)cc1C.CCOC(=O)c1c(C)cc(C)cc1O
InChIInChI=1S/C12H16O2.C11H14O3/c1-5-14-12(13)11-9(3)6-8(2)7-10(11)4;1-4-14-11(13)10-8(3)5-7(2)6-9(10)12/h6-7H,5H2,1-4H3;5-6,12H,4H2,1-3H3
InChIKeyKLEUWGGILAYANL-UHFFFAOYSA-N
XLogP4.97
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-hydroxy-4,6-dimethylbenzoate;methyl 2,4,6-trimethylbenzoate
CID 161420499
ethyl 2-(2-hydroxy-4,6-dimethylphenyl)-2-oxoacetate
CID 117317823
diethyl 2,4,6-trihydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1,3-dicarboxylate
CID 169437924
ethyl 3-hydroxy-5-methylpyridine-4-carboxylate
CID 131216125
ethyl 2-hydroxy-4-methyl-6-pyrrolidin-1-ylbenzoate
CID 12596796
ethyl 4-butoxy-2-hydroxy-6-methylbenzoate
CID 10999530
diethyl 3,4-bis[(2,4,6-trimethylbenzoyl)oxy]thiophene-2,5-dicarboxylate
CID 4915846
prop-2-enyl 2,4,6-trimethylbenzoate
CID 15783311
1-(2-hydroxy-4,6-dimethylphenyl)ethanone
CID 139057763
ethyl 4-cyano-2,6-dimethylbenzoate
CID 134614514
ethyl 2,6-dimethylbenzoate
CID 520807
(4-ethoxycarbonyl-3-hydroxy-5-methylphenyl) 4-hydroxy-2-methoxy-3,6-dimethylbenzoate
CID 10571428

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-4,6-dimethylbenzoate;ethyl 2,4,6-trimethylbenzoate?
The IUPAC name of ethyl 2-hydroxy-4,6-dimethylbenzoate;ethyl 2,4,6-trimethylbenzoate (CID 159167019) is ethyl 2-hydroxy-4,6-dimethylbenzoate;ethyl 2,4,6-trimethylbenzoate.
What is the SMILES notation for ethyl 2-hydroxy-4,6-dimethylbenzoate;ethyl 2,4,6-trimethylbenzoate?
The canonical SMILES for ethyl 2-hydroxy-4,6-dimethylbenzoate;ethyl 2,4,6-trimethylbenzoate is CCOC(=O)c1c(C)cc(C)cc1C.CCOC(=O)c1c(C)cc(C)cc1O.
What is the InChIKey of ethyl 2-hydroxy-4,6-dimethylbenzoate;ethyl 2,4,6-trimethylbenzoate?
The InChIKey is KLEUWGGILAYANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2.C11H14O3/c1-5-14-12(13)11-9(3)6-8(2)7-10(11)4;1-4-14-11(13)10-8(3)5-7(2)6-9(10)12/h6-7H,5H2,1-4H3;5-6,12H,4H2,1-3H3.
What are the key properties of ethyl 2-hydroxy-4,6-dimethylbenzoate;ethyl 2,4,6-trimethylbenzoate?
ethyl 2-hydroxy-4,6-dimethylbenzoate;ethyl 2,4,6-trimethylbenzoate has a molecular weight of 386.49 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-4,6-dimethylbenzoate;ethyl 2,4,6-trimethylbenzoate is sourced from PubChem (CID 159167019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).