5-(4-butan-2-ylphenyl)-5-chloropentanoic acid

C15H21ClO2 — CID 82367075

IUPAC5-(4-butan-2-ylphenyl)-5-chloropentanoic acid
SMILESCCC(C)c1ccc(C(Cl)CCCC(=O)O)cc1
InChIInChI=1S/C15H21ClO2/c1-3-11(2)12-7-9-13(10-8-12)14(16)5-4-6-15(17)18/h7-11,14H,3-6H2,1-2H3,(H,17,18)
InChIKeyXUTLKCXMPVNBLA-UHFFFAOYSA-N
MW268.78 g/mol
LogP4.73
Rot. Bonds7

About 5-(4-butan-2-ylphenyl)-5-chloropentanoic acid

5-(4-butan-2-ylphenyl)-5-chloropentanoic acid (PubChem CID 82367075) has the molecular formula C15H21ClO2 and a molecular weight of 268.78 g/mol. Its IUPAC name is 5-(4-butan-2-ylphenyl)-5-chloropentanoic acid.

Molecular Properties

Compound Name5-(4-butan-2-ylphenyl)-5-chloropentanoic acid
PubChem CID82367075
Molecular FormulaC15H21ClO2
Molecular Weight268.78 g/mol
Exact Mass268.12
IUPAC Name5-(4-butan-2-ylphenyl)-5-chloropentanoic acid
SMILESCCC(C)c1ccc(C(Cl)CCCC(=O)O)cc1
InChIInChI=1S/C15H21ClO2/c1-3-11(2)12-7-9-13(10-8-12)14(16)5-4-6-15(17)18/h7-11,14H,3-6H2,1-2H3,(H,17,18)
InChIKeyXUTLKCXMPVNBLA-UHFFFAOYSA-N
XLogP4.73
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.78
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-butan-2-ylphenyl)ethylamino]butanoic acid
CID 115218703
5-(4-methylsulfonylphenyl)hexanoic acid
CID 112514130
3-[(4-butan-2-ylphenyl)sulfamoyl]propanoic acid
CID 43704683
5-(4-butan-2-ylphenyl)-4-(methylamino)-5-oxopentanoic acid
CID 82349312
5-(4-butan-2-ylphenyl)-4-(ethylamino)-5-oxopentanoic acid
CID 82349311
4-chloro-4-(4-propoxyphenyl)butanoic acid
CID 103440270
5-chlorohexanoic acid
CID 18541668
butanoic acid;4-butan-2-ylbenzenesulfonic acid;ethane
CID 54128911
5-amino-5-(4-propan-2-ylphenyl)pentanoic acid
CID 54908179
2-(4-butan-2-ylphenyl)sulfonyl-2-chloroacetic acid
CID 23382710
5-hydroxy-5-(4-propylphenyl)pentanoic acid
CID 43117855
N-[4-[(2R)-butan-2-yl]phenyl]-2-chloroacetamide
CID 2384376

Frequently Asked Questions

What is the IUPAC name of 5-(4-butan-2-ylphenyl)-5-chloropentanoic acid?
The IUPAC name of 5-(4-butan-2-ylphenyl)-5-chloropentanoic acid (CID 82367075) is 5-(4-butan-2-ylphenyl)-5-chloropentanoic acid.
What is the SMILES notation for 5-(4-butan-2-ylphenyl)-5-chloropentanoic acid?
The canonical SMILES for 5-(4-butan-2-ylphenyl)-5-chloropentanoic acid is CCC(C)c1ccc(C(Cl)CCCC(=O)O)cc1.
What is the InChIKey of 5-(4-butan-2-ylphenyl)-5-chloropentanoic acid?
The InChIKey is XUTLKCXMPVNBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClO2/c1-3-11(2)12-7-9-13(10-8-12)14(16)5-4-6-15(17)18/h7-11,14H,3-6H2,1-2H3,(H,17,18).
What are the key properties of 5-(4-butan-2-ylphenyl)-5-chloropentanoic acid?
5-(4-butan-2-ylphenyl)-5-chloropentanoic acid has a molecular weight of 268.78 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butan-2-ylphenyl)-5-chloropentanoic acid is sourced from PubChem (CID 82367075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).