6-(3,4-dichlorophenyl)hexanoic acid

C12H14Cl2O2 — CID 43446941

IUPAC6-(3,4-dichlorophenyl)hexanoic acid
SMILESO=C(O)CCCCCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H14Cl2O2/c13-10-7-6-9(8-11(10)14)4-2-1-3-5-12(15)16/h6-8H,1-5H2,(H,15,16)
InChIKeyPUZBWPCWMYXFIN-UHFFFAOYSA-N
MW261.15 g/mol
LogP4.18
Rot. Bonds6

About 6-(3,4-dichlorophenyl)hexanoic acid

6-(3,4-dichlorophenyl)hexanoic acid (PubChem CID 43446941) has the molecular formula C12H14Cl2O2 and a molecular weight of 261.15 g/mol. Its IUPAC name is 6-(3,4-dichlorophenyl)hexanoic acid.

Molecular Properties

Compound Name6-(3,4-dichlorophenyl)hexanoic acid
PubChem CID43446941
Molecular FormulaC12H14Cl2O2
Molecular Weight261.15 g/mol
Exact Mass260.04
IUPAC Name6-(3,4-dichlorophenyl)hexanoic acid
SMILESO=C(O)CCCCCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H14Cl2O2/c13-10-7-6-9(8-11(10)14)4-2-1-3-5-12(15)16/h6-8H,1-5H2,(H,15,16)
InChIKeyPUZBWPCWMYXFIN-UHFFFAOYSA-N
XLogP4.18
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.15
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(3,4-dichlorophenyl)butanamide
CID 47319689
1,5-bis(3,4-dichlorophenyl)pentan-3-one
CID 70057291
10-naphthalen-2-yldecanoic acid
CID 21478009
4-[(3,4-dichlorophenyl)methylsulfinyl]butanoic acid
CID 123108575
4-(4-chloro-3-methoxyphenyl)butanoic acid
CID 83710715
N'-benzyl-5-(3,4-dichlorophenyl)pentanehydrazide
CID 54544701
4-[3-chloro-4-(oxetan-3-yloxy)phenyl]butanoic acid
CID 117429756
15-phenylpentadecanoic acid
CID 2737151
2-[4-(3,4-dichlorophenyl)butanoyl-ethylamino]acetic acid
CID 119205864
4-(3-chloro-4-pentan-3-ylphenyl)butanoic acid
CID 117425620
7-(4-iodophenyl)heptanoic acid
CID 177483295
6-(4-fluorophenyl)hexanoic acid
CID 14739735

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dichlorophenyl)hexanoic acid?
The IUPAC name of 6-(3,4-dichlorophenyl)hexanoic acid (CID 43446941) is 6-(3,4-dichlorophenyl)hexanoic acid.
What is the SMILES notation for 6-(3,4-dichlorophenyl)hexanoic acid?
The canonical SMILES for 6-(3,4-dichlorophenyl)hexanoic acid is O=C(O)CCCCCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 6-(3,4-dichlorophenyl)hexanoic acid?
The InChIKey is PUZBWPCWMYXFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2O2/c13-10-7-6-9(8-11(10)14)4-2-1-3-5-12(15)16/h6-8H,1-5H2,(H,15,16).
What are the key properties of 6-(3,4-dichlorophenyl)hexanoic acid?
6-(3,4-dichlorophenyl)hexanoic acid has a molecular weight of 261.15 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dichlorophenyl)hexanoic acid is sourced from PubChem (CID 43446941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).