3-methylbutyl 2-hydroxy-4-methoxy-6-(trifluoromethyl)benzoate

C14H17F3O4 — CID 102443371

IUPAC3-methylbutyl 2-hydroxy-4-methoxy-6-(trifluoromethyl)benzoate
SMILESCOc1cc(O)c(C(=O)OCCC(C)C)c(C(F)(F)F)c1
InChIInChI=1S/C14H17F3O4/c1-8(2)4-5-21-13(19)12-10(14(15,16)17)6-9(20-3)7-11(12)18/h6-8,18H,4-5H2,1-3H3
InChIKeyDIDHGZNHUBHRPQ-UHFFFAOYSA-N
MW306.28 g/mol
LogP3.62
Rot. Bonds5

About 3-methylbutyl 2-hydroxy-4-methoxy-6-(trifluoromethyl)benzoate

3-methylbutyl 2-hydroxy-4-methoxy-6-(trifluoromethyl)benzoate (PubChem CID 102443371) has the molecular formula C14H17F3O4 and a molecular weight of 306.28 g/mol. Its IUPAC name is 3-methylbutyl 2-hydroxy-4-methoxy-6-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name3-methylbutyl 2-hydroxy-4-methoxy-6-(trifluoromethyl)benzoate
PubChem CID102443371
Molecular FormulaC14H17F3O4
Molecular Weight306.28 g/mol
Exact Mass306.11
IUPAC Name3-methylbutyl 2-hydroxy-4-methoxy-6-(trifluoromethyl)benzoate
SMILESCOc1cc(O)c(C(=O)OCCC(C)C)c(C(F)(F)F)c1
InChIInChI=1S/C14H17F3O4/c1-8(2)4-5-21-13(19)12-10(14(15,16)17)6-9(20-3)7-11(12)18/h6-8,18H,4-5H2,1-3H3
InChIKeyDIDHGZNHUBHRPQ-UHFFFAOYSA-N
XLogP3.62
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 2-hydroxy-4-methoxy-6-(trifluoromethyl)benzoate?
The IUPAC name of 3-methylbutyl 2-hydroxy-4-methoxy-6-(trifluoromethyl)benzoate (CID 102443371) is 3-methylbutyl 2-hydroxy-4-methoxy-6-(trifluoromethyl)benzoate.
What is the SMILES notation for 3-methylbutyl 2-hydroxy-4-methoxy-6-(trifluoromethyl)benzoate?
The canonical SMILES for 3-methylbutyl 2-hydroxy-4-methoxy-6-(trifluoromethyl)benzoate is COc1cc(O)c(C(=O)OCCC(C)C)c(C(F)(F)F)c1.
What is the InChIKey of 3-methylbutyl 2-hydroxy-4-methoxy-6-(trifluoromethyl)benzoate?
The InChIKey is DIDHGZNHUBHRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3O4/c1-8(2)4-5-21-13(19)12-10(14(15,16)17)6-9(20-3)7-11(12)18/h6-8,18H,4-5H2,1-3H3.
What are the key properties of 3-methylbutyl 2-hydroxy-4-methoxy-6-(trifluoromethyl)benzoate?
3-methylbutyl 2-hydroxy-4-methoxy-6-(trifluoromethyl)benzoate has a molecular weight of 306.28 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 2-hydroxy-4-methoxy-6-(trifluoromethyl)benzoate is sourced from PubChem (CID 102443371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).