3-acetyl-4-(2-methylpropoxy)benzoic acid

C13H16O4 — CID 97033854

IUPAC3-acetyl-4-(2-methylpropoxy)benzoic acid
SMILESCC(=O)c1cc(C(=O)O)ccc1OCC(C)C
InChIInChI=1S/C13H16O4/c1-8(2)7-17-12-5-4-10(13(15)16)6-11(12)9(3)14/h4-6,8H,7H2,1-3H3,(H,15,16)
InChIKeyHICRROARXJGGSS-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.62
Rot. Bonds5

About 3-acetyl-4-(2-methylpropoxy)benzoic acid

3-acetyl-4-(2-methylpropoxy)benzoic acid (PubChem CID 97033854) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3-acetyl-4-(2-methylpropoxy)benzoic acid.

Molecular Properties

Compound Name3-acetyl-4-(2-methylpropoxy)benzoic acid
PubChem CID97033854
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name3-acetyl-4-(2-methylpropoxy)benzoic acid
SMILESCC(=O)c1cc(C(=O)O)ccc1OCC(C)C
InChIInChI=1S/C13H16O4/c1-8(2)7-17-12-5-4-10(13(15)16)6-11(12)9(3)14/h4-6,8H,7H2,1-3H3,(H,15,16)
InChIKeyHICRROARXJGGSS-UHFFFAOYSA-N
XLogP2.62
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-acetyl-4-(2-methylpropoxy)benzoate
CID 97033851
4-(2-hydroxypropoxy)benzene-1,3-dicarboxylic acid
CID 139699918
4-(2-methylpropoxy)benzene-1,3-dicarboxamide
CID 162371646
3-(2,2-dicyanoethenylamino)-4-(2-methylpropoxy)benzoic acid
CID 168543002
3-(carbamothioylamino)-4-(2-methylpropoxy)benzoic acid
CID 169357649
1-[3-acetyl-4-(aminomethoxy)phenyl]ethanone
CID 173058380
5-bromo-2-[5-bromo-2-(2-methylpropoxy)benzoyl]oxybenzoic acid
CID 54854198
N-[5-acetyl-2-(2-methylpropoxy)phenyl]-2,2,2-trifluoroacetamide
CID 82156457
3-bromo-4-[4-(2-methylpropoxy)benzoyl]oxybenzoic acid
CID 54854552
3,4-difluoro-5-(2-methylpropoxy)benzoic acid
CID 91655660
1-[2-methyl-4-(2-methylpropoxy)phenyl]ethanone
CID 20716286
3-chloro-4-[2-(2-methylpropoxy)ethoxy]benzoic acid
CID 106449425

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-4-(2-methylpropoxy)benzoic acid?
The IUPAC name of 3-acetyl-4-(2-methylpropoxy)benzoic acid (CID 97033854) is 3-acetyl-4-(2-methylpropoxy)benzoic acid.
What is the SMILES notation for 3-acetyl-4-(2-methylpropoxy)benzoic acid?
The canonical SMILES for 3-acetyl-4-(2-methylpropoxy)benzoic acid is CC(=O)c1cc(C(=O)O)ccc1OCC(C)C.
What is the InChIKey of 3-acetyl-4-(2-methylpropoxy)benzoic acid?
The InChIKey is HICRROARXJGGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-8(2)7-17-12-5-4-10(13(15)16)6-11(12)9(3)14/h4-6,8H,7H2,1-3H3,(H,15,16).
What are the key properties of 3-acetyl-4-(2-methylpropoxy)benzoic acid?
3-acetyl-4-(2-methylpropoxy)benzoic acid has a molecular weight of 236.27 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-4-(2-methylpropoxy)benzoic acid is sourced from PubChem (CID 97033854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).