3-methylbutyl 2-hydroxybenzoate

C12H16O3 — CID 6874

IUPAC3-methylbutyl 2-hydroxybenzoate
SMILESCC(C)CCOC(=O)c1ccccc1O
InChIInChI=1S/C12H16O3/c1-9(2)7-8-15-12(14)10-5-3-4-6-11(10)13/h3-6,9,13H,7-8H2,1-2H3
InChIKeyPMGCQNGBLMMXEW-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.60
Rot. Bonds4

About 3-methylbutyl 2-hydroxybenzoate

3-methylbutyl 2-hydroxybenzoate (PubChem CID 6874) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 3-methylbutyl 2-hydroxybenzoate.

Molecular Properties

Compound Name3-methylbutyl 2-hydroxybenzoate
PubChem CID6874
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name3-methylbutyl 2-hydroxybenzoate
SMILESCC(C)CCOC(=O)c1ccccc1O
InChIInChI=1S/C12H16O3/c1-9(2)7-8-15-12(14)10-5-3-4-6-11(10)13/h3-6,9,13H,7-8H2,1-2H3
InChIKeyPMGCQNGBLMMXEW-UHFFFAOYSA-N
XLogP2.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 2-hydroxybenzoate?
The IUPAC name of 3-methylbutyl 2-hydroxybenzoate (CID 6874) is 3-methylbutyl 2-hydroxybenzoate.
What is the SMILES notation for 3-methylbutyl 2-hydroxybenzoate?
The canonical SMILES for 3-methylbutyl 2-hydroxybenzoate is CC(C)CCOC(=O)c1ccccc1O.
What is the InChIKey of 3-methylbutyl 2-hydroxybenzoate?
The InChIKey is PMGCQNGBLMMXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-9(2)7-8-15-12(14)10-5-3-4-6-11(10)13/h3-6,9,13H,7-8H2,1-2H3.
What are the key properties of 3-methylbutyl 2-hydroxybenzoate?
3-methylbutyl 2-hydroxybenzoate has a molecular weight of 208.26 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 2-hydroxybenzoate is sourced from PubChem (CID 6874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).