2-(4-chloro-1-methylcyclohexa-2,4-dien-1-yl)oxyacetic acid

C9H11ClO3 — CID 18401353

IUPAC2-(4-chloro-1-methylcyclohexa-2,4-dien-1-yl)oxyacetic acid
SMILESCC1(OCC(=O)O)C=CC(Cl)=CC1
InChIInChI=1S/C9H11ClO3/c1-9(13-6-8(11)12)4-2-7(10)3-5-9/h2-4H,5-6H2,1H3,(H,11,12)
InChIKeyFLNGZLIXHKKSGN-UHFFFAOYSA-N
MW202.64 g/mol
LogP1.93
Rot. Bonds3

About 2-(4-chloro-1-methylcyclohexa-2,4-dien-1-yl)oxyacetic acid

2-(4-chloro-1-methylcyclohexa-2,4-dien-1-yl)oxyacetic acid (PubChem CID 18401353) has the molecular formula C9H11ClO3 and a molecular weight of 202.64 g/mol. Its IUPAC name is 2-(4-chloro-1-methylcyclohexa-2,4-dien-1-yl)oxyacetic acid.

Molecular Properties

Compound Name2-(4-chloro-1-methylcyclohexa-2,4-dien-1-yl)oxyacetic acid
PubChem CID18401353
Molecular FormulaC9H11ClO3
Molecular Weight202.64 g/mol
Exact Mass202.04
IUPAC Name2-(4-chloro-1-methylcyclohexa-2,4-dien-1-yl)oxyacetic acid
SMILESCC1(OCC(=O)O)C=CC(Cl)=CC1
InChIInChI=1S/C9H11ClO3/c1-9(13-6-8(11)12)4-2-7(10)3-5-9/h2-4H,5-6H2,1H3,(H,11,12)
InChIKeyFLNGZLIXHKKSGN-UHFFFAOYSA-N
XLogP1.93
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.64
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-1-methylcyclohexa-2,4-dien-1-yl)oxyacetic acid?
The IUPAC name of 2-(4-chloro-1-methylcyclohexa-2,4-dien-1-yl)oxyacetic acid (CID 18401353) is 2-(4-chloro-1-methylcyclohexa-2,4-dien-1-yl)oxyacetic acid.
What is the SMILES notation for 2-(4-chloro-1-methylcyclohexa-2,4-dien-1-yl)oxyacetic acid?
The canonical SMILES for 2-(4-chloro-1-methylcyclohexa-2,4-dien-1-yl)oxyacetic acid is CC1(OCC(=O)O)C=CC(Cl)=CC1.
What is the InChIKey of 2-(4-chloro-1-methylcyclohexa-2,4-dien-1-yl)oxyacetic acid?
The InChIKey is FLNGZLIXHKKSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClO3/c1-9(13-6-8(11)12)4-2-7(10)3-5-9/h2-4H,5-6H2,1H3,(H,11,12).
What are the key properties of 2-(4-chloro-1-methylcyclohexa-2,4-dien-1-yl)oxyacetic acid?
2-(4-chloro-1-methylcyclohexa-2,4-dien-1-yl)oxyacetic acid has a molecular weight of 202.64 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-1-methylcyclohexa-2,4-dien-1-yl)oxyacetic acid is sourced from PubChem (CID 18401353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).