1-(2,6-dichlorophenyl)-3,3-dipropylcyclobutane-1-carboxylic acid

C17H22Cl2O2 — CID 65005288

IUPAC1-(2,6-dichlorophenyl)-3,3-dipropylcyclobutane-1-carboxylic acid
SMILESCCCC1(CCC)CC(C(=O)O)(c2c(Cl)cccc2Cl)C1
InChIInChI=1S/C17H22Cl2O2/c1-3-8-16(9-4-2)10-17(11-16,15(20)21)14-12(18)6-5-7-13(14)19/h5-7H,3-4,8-11H2,1-2H3,(H,20,21)
InChIKeyGYBHDMYSKGYLFQ-UHFFFAOYSA-N
MW329.27 g/mol
LogP5.70
Rot. Bonds6

About 1-(2,6-dichlorophenyl)-3,3-dipropylcyclobutane-1-carboxylic acid

1-(2,6-dichlorophenyl)-3,3-dipropylcyclobutane-1-carboxylic acid (PubChem CID 65005288) has the molecular formula C17H22Cl2O2 and a molecular weight of 329.27 g/mol. Its IUPAC name is 1-(2,6-dichlorophenyl)-3,3-dipropylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2,6-dichlorophenyl)-3,3-dipropylcyclobutane-1-carboxylic acid
PubChem CID65005288
Molecular FormulaC17H22Cl2O2
Molecular Weight329.27 g/mol
Exact Mass328.10
IUPAC Name1-(2,6-dichlorophenyl)-3,3-dipropylcyclobutane-1-carboxylic acid
SMILESCCCC1(CCC)CC(C(=O)O)(c2c(Cl)cccc2Cl)C1
InChIInChI=1S/C17H22Cl2O2/c1-3-8-16(9-4-2)10-17(11-16,15(20)21)14-12(18)6-5-7-13(14)19/h5-7H,3-4,8-11H2,1-2H3,(H,20,21)
InChIKeyGYBHDMYSKGYLFQ-UHFFFAOYSA-N
XLogP5.70
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.27
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 1-(2,6-dichlorophenyl)-3,3-dipropylcyclobutane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichlorophenyl)-3,3-dipropylcyclobutane-1-carboxylic acid?
The IUPAC name of 1-(2,6-dichlorophenyl)-3,3-dipropylcyclobutane-1-carboxylic acid (CID 65005288) is 1-(2,6-dichlorophenyl)-3,3-dipropylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(2,6-dichlorophenyl)-3,3-dipropylcyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(2,6-dichlorophenyl)-3,3-dipropylcyclobutane-1-carboxylic acid is CCCC1(CCC)CC(C(=O)O)(c2c(Cl)cccc2Cl)C1.
What is the InChIKey of 1-(2,6-dichlorophenyl)-3,3-dipropylcyclobutane-1-carboxylic acid?
The InChIKey is GYBHDMYSKGYLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Cl2O2/c1-3-8-16(9-4-2)10-17(11-16,15(20)21)14-12(18)6-5-7-13(14)19/h5-7H,3-4,8-11H2,1-2H3,(H,20,21).
What are the key properties of 1-(2,6-dichlorophenyl)-3,3-dipropylcyclobutane-1-carboxylic acid?
1-(2,6-dichlorophenyl)-3,3-dipropylcyclobutane-1-carboxylic acid has a molecular weight of 329.27 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichlorophenyl)-3,3-dipropylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 65005288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).