4-(3-chloro-4-pentan-3-ylphenyl)butanoic acid

C15H21ClO2 — CID 117425620

IUPAC4-(3-chloro-4-pentan-3-ylphenyl)butanoic acid
SMILESCCC(CC)c1ccc(CCCC(=O)O)cc1Cl
InChIInChI=1S/C15H21ClO2/c1-3-12(4-2)13-9-8-11(10-14(13)16)6-5-7-15(17)18/h8-10,12H,3-7H2,1-2H3,(H,17,18)
InChIKeyYHSOLFWHKVBXPO-UHFFFAOYSA-N
MW268.78 g/mol
LogP4.65
Rot. Bonds7

About 4-(3-chloro-4-pentan-3-ylphenyl)butanoic acid

4-(3-chloro-4-pentan-3-ylphenyl)butanoic acid (PubChem CID 117425620) has the molecular formula C15H21ClO2 and a molecular weight of 268.78 g/mol. Its IUPAC name is 4-(3-chloro-4-pentan-3-ylphenyl)butanoic acid.

Molecular Properties

Compound Name4-(3-chloro-4-pentan-3-ylphenyl)butanoic acid
PubChem CID117425620
Molecular FormulaC15H21ClO2
Molecular Weight268.78 g/mol
Exact Mass268.12
IUPAC Name4-(3-chloro-4-pentan-3-ylphenyl)butanoic acid
SMILESCCC(CC)c1ccc(CCCC(=O)O)cc1Cl
InChIInChI=1S/C15H21ClO2/c1-3-12(4-2)13-9-8-11(10-14(13)16)6-5-7-15(17)18/h8-10,12H,3-7H2,1-2H3,(H,17,18)
InChIKeyYHSOLFWHKVBXPO-UHFFFAOYSA-N
XLogP4.65
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 ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3-chloro-4-pentan-3-ylphenyl)propan-2-one
CID 115006083
3-(3-chloro-4-pentan-3-ylphenyl)-2,2-dimethylpropanoic acid
CID 117454745
6-(3,4-dichlorophenyl)hexanoic acid
CID 43446941
4-(4-chloro-3-methoxyphenyl)butanoic acid
CID 83710715
3-(3-chloro-4-ethoxyphenyl)propanoic acid
CID 82052851
4-(4-methoxy-3-propan-2-ylphenyl)butanoic acid
CID 10060027
2-[4-(3,4-dichlorophenyl)butanoyl-ethylamino]acetic acid
CID 119205864
4-(5-ethyl-2-propan-2-ylphenyl)butanoic acid
CID 117340908
4-(4-methyl-3-methylsulfanylphenyl)butanoic acid
CID 117322469
4-(4-ethoxy-3-fluorophenyl)butanoic acid
CID 95447270
4-(4-ethoxy-3-methoxyphenyl)butanoic acid
CID 82265678
4-(3,4-dichlorophenyl)butanamide
CID 47319689

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-pentan-3-ylphenyl)butanoic acid?
The IUPAC name of 4-(3-chloro-4-pentan-3-ylphenyl)butanoic acid (CID 117425620) is 4-(3-chloro-4-pentan-3-ylphenyl)butanoic acid.
What is the SMILES notation for 4-(3-chloro-4-pentan-3-ylphenyl)butanoic acid?
The canonical SMILES for 4-(3-chloro-4-pentan-3-ylphenyl)butanoic acid is CCC(CC)c1ccc(CCCC(=O)O)cc1Cl.
What is the InChIKey of 4-(3-chloro-4-pentan-3-ylphenyl)butanoic acid?
The InChIKey is YHSOLFWHKVBXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClO2/c1-3-12(4-2)13-9-8-11(10-14(13)16)6-5-7-15(17)18/h8-10,12H,3-7H2,1-2H3,(H,17,18).
What are the key properties of 4-(3-chloro-4-pentan-3-ylphenyl)butanoic acid?
4-(3-chloro-4-pentan-3-ylphenyl)butanoic acid has a molecular weight of 268.78 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-pentan-3-ylphenyl)butanoic acid is sourced from PubChem (CID 117425620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).