4-(butan-2-yloxymethyl)-3-methylbenzoic acid

C13H18O3 — CID 114485753

IUPAC4-(butan-2-yloxymethyl)-3-methylbenzoic acid
SMILESCCC(C)OCc1ccc(C(=O)O)cc1C
InChIInChI=1S/C13H18O3/c1-4-10(3)16-8-12-6-5-11(13(14)15)7-9(12)2/h5-7,10H,4,8H2,1-3H3,(H,14,15)
InChIKeyRBMHQLJDVMWMQJ-UHFFFAOYSA-N
MW222.28 g/mol
LogP3.01
Rot. Bonds5

About 4-(butan-2-yloxymethyl)-3-methylbenzoic acid

4-(butan-2-yloxymethyl)-3-methylbenzoic acid (PubChem CID 114485753) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 4-(butan-2-yloxymethyl)-3-methylbenzoic acid.

Molecular Properties

Compound Name4-(butan-2-yloxymethyl)-3-methylbenzoic acid
PubChem CID114485753
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name4-(butan-2-yloxymethyl)-3-methylbenzoic acid
SMILESCCC(C)OCc1ccc(C(=O)O)cc1C
InChIInChI=1S/C13H18O3/c1-4-10(3)16-8-12-6-5-11(13(14)15)7-9(12)2/h5-7,10H,4,8H2,1-3H3,(H,14,15)
InChIKeyRBMHQLJDVMWMQJ-UHFFFAOYSA-N
XLogP3.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethane;4-ethyl-3-methylbenzoic acid
CID 144686494
4-[(2R)-2,3-dimethylbutyl]-3-methylbenzoic acid
CID 163975260
4-[(2R)-2-aminopropyl]-3-methylbenzoic acid
CID 91048329
4-[(4-ethylphenoxy)methyl]-3-methylbenzoic acid
CID 114485685
4-(fluoromethyl)-3-methylbenzoic acid
CID 91883690
4-(3-hydroxypropoxymethyl)-3-methylbenzoic acid
CID 114485742
3-fluoro-4-(octan-2-yloxymethyl)benzoic acid
CID 63531152
3-bromo-4-(butan-2-yloxymethyl)benzohydrazide
CID 102774399
N'-hydroxy-3-methyl-4-(4-methylpentan-2-yloxymethyl)benzenecarboximidamide
CID 114483234
3-methoxy-4-(propan-2-yloxymethyl)benzoic acid
CID 117219897
3-methyl-4-(2,2,2-trifluoroethyl)benzoic acid
CID 91883693
3-methyl-4-(methylaminomethyl)benzoic acid
CID 117219353

Frequently Asked Questions

What is the IUPAC name of 4-(butan-2-yloxymethyl)-3-methylbenzoic acid?
The IUPAC name of 4-(butan-2-yloxymethyl)-3-methylbenzoic acid (CID 114485753) is 4-(butan-2-yloxymethyl)-3-methylbenzoic acid.
What is the SMILES notation for 4-(butan-2-yloxymethyl)-3-methylbenzoic acid?
The canonical SMILES for 4-(butan-2-yloxymethyl)-3-methylbenzoic acid is CCC(C)OCc1ccc(C(=O)O)cc1C.
What is the InChIKey of 4-(butan-2-yloxymethyl)-3-methylbenzoic acid?
The InChIKey is RBMHQLJDVMWMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-4-10(3)16-8-12-6-5-11(13(14)15)7-9(12)2/h5-7,10H,4,8H2,1-3H3,(H,14,15).
What are the key properties of 4-(butan-2-yloxymethyl)-3-methylbenzoic acid?
4-(butan-2-yloxymethyl)-3-methylbenzoic acid has a molecular weight of 222.28 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butan-2-yloxymethyl)-3-methylbenzoic acid is sourced from PubChem (CID 114485753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).