1-(3-chlorophenyl)-3-propylcyclobutane-1-carboxylic acid

C14H17ClO2 — CID 65013570

IUPAC1-(3-chlorophenyl)-3-propylcyclobutane-1-carboxylic acid
SMILESCCCC1CC(C(=O)O)(c2cccc(Cl)c2)C1
InChIInChI=1S/C14H17ClO2/c1-2-4-10-8-14(9-10,13(16)17)11-5-3-6-12(15)7-11/h3,5-7,10H,2,4,8-9H2,1H3,(H,16,17)
InChIKeyVDJKKKRJEZSMIO-UHFFFAOYSA-N
MW252.74 g/mol
LogP3.87
Rot. Bonds4

About 1-(3-chlorophenyl)-3-propylcyclobutane-1-carboxylic acid

1-(3-chlorophenyl)-3-propylcyclobutane-1-carboxylic acid (PubChem CID 65013570) has the molecular formula C14H17ClO2 and a molecular weight of 252.74 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-propylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-propylcyclobutane-1-carboxylic acid
PubChem CID65013570
Molecular FormulaC14H17ClO2
Molecular Weight252.74 g/mol
Exact Mass252.09
IUPAC Name1-(3-chlorophenyl)-3-propylcyclobutane-1-carboxylic acid
SMILESCCCC1CC(C(=O)O)(c2cccc(Cl)c2)C1
InChIInChI=1S/C14H17ClO2/c1-2-4-10-8-14(9-10,13(16)17)11-5-3-6-12(15)7-11/h3,5-7,10H,2,4,8-9H2,1H3,(H,16,17)
InChIKeyVDJKKKRJEZSMIO-UHFFFAOYSA-N
XLogP3.87
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.74
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-propylcyclobutane-1-carboxylic acid?
The IUPAC name of 1-(3-chlorophenyl)-3-propylcyclobutane-1-carboxylic acid (CID 65013570) is 1-(3-chlorophenyl)-3-propylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(3-chlorophenyl)-3-propylcyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(3-chlorophenyl)-3-propylcyclobutane-1-carboxylic acid is CCCC1CC(C(=O)O)(c2cccc(Cl)c2)C1.
What is the InChIKey of 1-(3-chlorophenyl)-3-propylcyclobutane-1-carboxylic acid?
The InChIKey is VDJKKKRJEZSMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO2/c1-2-4-10-8-14(9-10,13(16)17)11-5-3-6-12(15)7-11/h3,5-7,10H,2,4,8-9H2,1H3,(H,16,17).
What are the key properties of 1-(3-chlorophenyl)-3-propylcyclobutane-1-carboxylic acid?
1-(3-chlorophenyl)-3-propylcyclobutane-1-carboxylic acid has a molecular weight of 252.74 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-propylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 65013570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).