3-(3-chloropropoxy)propanoic acid

C6H11ClO3 — CID 139466020

IUPAC3-(3-chloropropoxy)propanoic acid
SMILESO=C(O)CCOCCCCl
InChIInChI=1S/C6H11ClO3/c7-3-1-4-10-5-2-6(8)9/h1-5H2,(H,8,9)
InChIKeyIPJAVBNXWLFREI-UHFFFAOYSA-N
MW166.60 g/mol
LogP1.11
Rot. Bonds6

About 3-(3-chloropropoxy)propanoic acid

3-(3-chloropropoxy)propanoic acid (PubChem CID 139466020) has the molecular formula C6H11ClO3 and a molecular weight of 166.60 g/mol. Its IUPAC name is 3-(3-chloropropoxy)propanoic acid.

Molecular Properties

Compound Name3-(3-chloropropoxy)propanoic acid
PubChem CID139466020
Molecular FormulaC6H11ClO3
Molecular Weight166.60 g/mol
Exact Mass166.04
IUPAC Name3-(3-chloropropoxy)propanoic acid
SMILESO=C(O)CCOCCCCl
InChIInChI=1S/C6H11ClO3/c7-3-1-4-10-5-2-6(8)9/h1-5H2,(H,8,9)
InChIKeyIPJAVBNXWLFREI-UHFFFAOYSA-N
XLogP1.11
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.60
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]butanoic acid
CID 75202538
3-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]propanoic acid
CID 13225972
2-(3-chloropropoxy)acetic acid
CID 19745372
2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 134694956
3-pent-4-enoxypropanoic acid
CID 10034873
3-(2-heptoxyethoxy)propanoic acid
CID 71368458
4-chlorobutanoic acid chloride
CID 53421306
8-(3-carboxypropoxy)octanoic acid
CID 154155651
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 71310695
3-(2-sulfanylethoxy)propanoic acid
CID 19987106
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 91757835
CID 172913435
CID 172913435

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloropropoxy)propanoic acid?
The IUPAC name of 3-(3-chloropropoxy)propanoic acid (CID 139466020) is 3-(3-chloropropoxy)propanoic acid.
What is the SMILES notation for 3-(3-chloropropoxy)propanoic acid?
The canonical SMILES for 3-(3-chloropropoxy)propanoic acid is O=C(O)CCOCCCCl.
What is the InChIKey of 3-(3-chloropropoxy)propanoic acid?
The InChIKey is IPJAVBNXWLFREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11ClO3/c7-3-1-4-10-5-2-6(8)9/h1-5H2,(H,8,9).
What are the key properties of 3-(3-chloropropoxy)propanoic acid?
3-(3-chloropropoxy)propanoic acid has a molecular weight of 166.60 g/mol, XLogP of 1.11, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloropropoxy)propanoic acid is sourced from PubChem (CID 139466020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).