2-(4,6-dichloro-6-methylcyclohexa-2,4-dien-1-yl)oxyacetic acid

C9H10Cl2O3 — CID 67556705

IUPAC2-(4,6-dichloro-6-methylcyclohexa-2,4-dien-1-yl)oxyacetic acid
SMILESCC1(Cl)C=C(Cl)C=CC1OCC(=O)O
InChIInChI=1S/C9H10Cl2O3/c1-9(11)4-6(10)2-3-7(9)14-5-8(12)13/h2-4,7H,5H2,1H3,(H,12,13)
InChIKeyPUZPBYYSIBXZNX-UHFFFAOYSA-N
MW237.08 g/mol
LogP2.15
Rot. Bonds3

About 2-(4,6-dichloro-6-methylcyclohexa-2,4-dien-1-yl)oxyacetic acid

2-(4,6-dichloro-6-methylcyclohexa-2,4-dien-1-yl)oxyacetic acid (PubChem CID 67556705) has the molecular formula C9H10Cl2O3 and a molecular weight of 237.08 g/mol. Its IUPAC name is 2-(4,6-dichloro-6-methylcyclohexa-2,4-dien-1-yl)oxyacetic acid.

Molecular Properties

Compound Name2-(4,6-dichloro-6-methylcyclohexa-2,4-dien-1-yl)oxyacetic acid
PubChem CID67556705
Molecular FormulaC9H10Cl2O3
Molecular Weight237.08 g/mol
Exact Mass236.00
IUPAC Name2-(4,6-dichloro-6-methylcyclohexa-2,4-dien-1-yl)oxyacetic acid
SMILESCC1(Cl)C=C(Cl)C=CC1OCC(=O)O
InChIInChI=1S/C9H10Cl2O3/c1-9(11)4-6(10)2-3-7(9)14-5-8(12)13/h2-4,7H,5H2,1H3,(H,12,13)
InChIKeyPUZPBYYSIBXZNX-UHFFFAOYSA-N
XLogP2.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.08
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dichloro-6-methylcyclohexa-2,4-dien-1-yl)oxyacetic acid?
The IUPAC name of 2-(4,6-dichloro-6-methylcyclohexa-2,4-dien-1-yl)oxyacetic acid (CID 67556705) is 2-(4,6-dichloro-6-methylcyclohexa-2,4-dien-1-yl)oxyacetic acid.
What is the SMILES notation for 2-(4,6-dichloro-6-methylcyclohexa-2,4-dien-1-yl)oxyacetic acid?
The canonical SMILES for 2-(4,6-dichloro-6-methylcyclohexa-2,4-dien-1-yl)oxyacetic acid is CC1(Cl)C=C(Cl)C=CC1OCC(=O)O.
What is the InChIKey of 2-(4,6-dichloro-6-methylcyclohexa-2,4-dien-1-yl)oxyacetic acid?
The InChIKey is PUZPBYYSIBXZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Cl2O3/c1-9(11)4-6(10)2-3-7(9)14-5-8(12)13/h2-4,7H,5H2,1H3,(H,12,13).
What are the key properties of 2-(4,6-dichloro-6-methylcyclohexa-2,4-dien-1-yl)oxyacetic acid?
2-(4,6-dichloro-6-methylcyclohexa-2,4-dien-1-yl)oxyacetic acid has a molecular weight of 237.08 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dichloro-6-methylcyclohexa-2,4-dien-1-yl)oxyacetic acid is sourced from PubChem (CID 67556705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).