2-[3-chloro-4-(3-methylbutanoyl)phenoxy]acetic acid

C13H15ClO4 — CID 154091734

IUPAC2-[3-chloro-4-(3-methylbutanoyl)phenoxy]acetic acid
SMILESCC(C)CC(=O)c1ccc(OCC(=O)O)cc1Cl
InChIInChI=1S/C13H15ClO4/c1-8(2)5-12(15)10-4-3-9(6-11(10)14)18-7-13(16)17/h3-4,6,8H,5,7H2,1-2H3,(H,16,17)
InChIKeySKNQTTMWRVWXRX-UHFFFAOYSA-N
MW270.71 g/mol
LogP3.03
Rot. Bonds6

About 2-[3-chloro-4-(3-methylbutanoyl)phenoxy]acetic acid

2-[3-chloro-4-(3-methylbutanoyl)phenoxy]acetic acid (PubChem CID 154091734) has the molecular formula C13H15ClO4 and a molecular weight of 270.71 g/mol. Its IUPAC name is 2-[3-chloro-4-(3-methylbutanoyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-4-(3-methylbutanoyl)phenoxy]acetic acid
PubChem CID154091734
Molecular FormulaC13H15ClO4
Molecular Weight270.71 g/mol
Exact Mass270.07
IUPAC Name2-[3-chloro-4-(3-methylbutanoyl)phenoxy]acetic acid
SMILESCC(C)CC(=O)c1ccc(OCC(=O)O)cc1Cl
InChIInChI=1S/C13H15ClO4/c1-8(2)5-12(15)10-4-3-9(6-11(10)14)18-7-13(16)17/h3-4,6,8H,5,7H2,1-2H3,(H,16,17)
InChIKeySKNQTTMWRVWXRX-UHFFFAOYSA-N
XLogP3.03
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.71
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-(3-methylbutanoyl)phenoxy]acetic acid?
The IUPAC name of 2-[3-chloro-4-(3-methylbutanoyl)phenoxy]acetic acid (CID 154091734) is 2-[3-chloro-4-(3-methylbutanoyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[3-chloro-4-(3-methylbutanoyl)phenoxy]acetic acid?
The canonical SMILES for 2-[3-chloro-4-(3-methylbutanoyl)phenoxy]acetic acid is CC(C)CC(=O)c1ccc(OCC(=O)O)cc1Cl.
What is the InChIKey of 2-[3-chloro-4-(3-methylbutanoyl)phenoxy]acetic acid?
The InChIKey is SKNQTTMWRVWXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO4/c1-8(2)5-12(15)10-4-3-9(6-11(10)14)18-7-13(16)17/h3-4,6,8H,5,7H2,1-2H3,(H,16,17).
What are the key properties of 2-[3-chloro-4-(3-methylbutanoyl)phenoxy]acetic acid?
2-[3-chloro-4-(3-methylbutanoyl)phenoxy]acetic acid has a molecular weight of 270.71 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-(3-methylbutanoyl)phenoxy]acetic acid is sourced from PubChem (CID 154091734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).