1-[(2,6-dichlorophenyl)methyl]-2-oxocyclohexane-1-carboxylic acid

C14H14Cl2O3 — CID 103574833

IUPAC1-[(2,6-dichlorophenyl)methyl]-2-oxocyclohexane-1-carboxylic acid
SMILESO=C(O)C1(Cc2c(Cl)cccc2Cl)CCCCC1=O
InChIInChI=1S/C14H14Cl2O3/c15-10-4-3-5-11(16)9(10)8-14(13(18)19)7-2-1-6-12(14)17/h3-5H,1-2,6-8H2,(H,18,19)
InChIKeyNJVBNFXPXWGEMT-UHFFFAOYSA-N
MW301.17 g/mol
LogP3.75
Rot. Bonds3

About 1-[(2,6-dichlorophenyl)methyl]-2-oxocyclohexane-1-carboxylic acid

1-[(2,6-dichlorophenyl)methyl]-2-oxocyclohexane-1-carboxylic acid (PubChem CID 103574833) has the molecular formula C14H14Cl2O3 and a molecular weight of 301.17 g/mol. Its IUPAC name is 1-[(2,6-dichlorophenyl)methyl]-2-oxocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2,6-dichlorophenyl)methyl]-2-oxocyclohexane-1-carboxylic acid
PubChem CID103574833
Molecular FormulaC14H14Cl2O3
Molecular Weight301.17 g/mol
Exact Mass300.03
IUPAC Name1-[(2,6-dichlorophenyl)methyl]-2-oxocyclohexane-1-carboxylic acid
SMILESO=C(O)C1(Cc2c(Cl)cccc2Cl)CCCCC1=O
InChIInChI=1S/C14H14Cl2O3/c15-10-4-3-5-11(16)9(10)8-14(13(18)19)7-2-1-6-12(14)17/h3-5H,1-2,6-8H2,(H,18,19)
InChIKeyNJVBNFXPXWGEMT-UHFFFAOYSA-N
XLogP3.75
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.17
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-dichlorophenyl)methyl]-2-oxocyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(2,6-dichlorophenyl)methyl]-2-oxocyclohexane-1-carboxylic acid (CID 103574833) is 1-[(2,6-dichlorophenyl)methyl]-2-oxocyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(2,6-dichlorophenyl)methyl]-2-oxocyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(2,6-dichlorophenyl)methyl]-2-oxocyclohexane-1-carboxylic acid is O=C(O)C1(Cc2c(Cl)cccc2Cl)CCCCC1=O.
What is the InChIKey of 1-[(2,6-dichlorophenyl)methyl]-2-oxocyclohexane-1-carboxylic acid?
The InChIKey is NJVBNFXPXWGEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2O3/c15-10-4-3-5-11(16)9(10)8-14(13(18)19)7-2-1-6-12(14)17/h3-5H,1-2,6-8H2,(H,18,19).
What are the key properties of 1-[(2,6-dichlorophenyl)methyl]-2-oxocyclohexane-1-carboxylic acid?
1-[(2,6-dichlorophenyl)methyl]-2-oxocyclohexane-1-carboxylic acid has a molecular weight of 301.17 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-dichlorophenyl)methyl]-2-oxocyclohexane-1-carboxylic acid is sourced from PubChem (CID 103574833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).