4-[2-(12-bromododecyl)phenyl]butanoic acid

C22H35BrO2 — CID 23352565

IUPAC4-[2-(12-bromododecyl)phenyl]butanoic acid
SMILESO=C(O)CCCc1ccccc1CCCCCCCCCCCCBr
InChIInChI=1S/C22H35BrO2/c23-19-12-8-6-4-2-1-3-5-7-9-14-20-15-10-11-16-21(20)17-13-18-22(24)25/h10-11,15-16H,1-9,12-14,17-19H2,(H,24,25)
InChIKeyMWPXDRCLRXZETE-UHFFFAOYSA-N
MW411.42 g/mol
LogP6.93
Rot. Bonds16

About 4-[2-(12-bromododecyl)phenyl]butanoic acid

4-[2-(12-bromododecyl)phenyl]butanoic acid (PubChem CID 23352565) has the molecular formula C22H35BrO2 and a molecular weight of 411.42 g/mol. Its IUPAC name is 4-[2-(12-bromododecyl)phenyl]butanoic acid.

Molecular Properties

Compound Name4-[2-(12-bromododecyl)phenyl]butanoic acid
PubChem CID23352565
Molecular FormulaC22H35BrO2
Molecular Weight411.42 g/mol
Exact Mass410.18
IUPAC Name4-[2-(12-bromododecyl)phenyl]butanoic acid
SMILESO=C(O)CCCc1ccccc1CCCCCCCCCCCCBr
InChIInChI=1S/C22H35BrO2/c23-19-12-8-6-4-2-1-3-5-7-9-14-20-15-10-11-16-21(20)17-13-18-22(24)25/h10-11,15-16H,1-9,12-14,17-19H2,(H,24,25)
InChIKeyMWPXDRCLRXZETE-UHFFFAOYSA-N
XLogP6.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.42
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

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4-[2-(3-methoxy-3-oxopropyl)phenyl]butanoic acid
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4-[2-[12-[(2-hydroxy-2-phenylethyl)amino]dodecyl]phenyl]butanoic acid
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15-phenylpentadecanoic acid
CID 2737151
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4-(2-propan-2-ylphenyl)butanoic acid
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Frequently Asked Questions

What is the IUPAC name of 4-[2-(12-bromododecyl)phenyl]butanoic acid?
The IUPAC name of 4-[2-(12-bromododecyl)phenyl]butanoic acid (CID 23352565) is 4-[2-(12-bromododecyl)phenyl]butanoic acid.
What is the SMILES notation for 4-[2-(12-bromododecyl)phenyl]butanoic acid?
The canonical SMILES for 4-[2-(12-bromododecyl)phenyl]butanoic acid is O=C(O)CCCc1ccccc1CCCCCCCCCCCCBr.
What is the InChIKey of 4-[2-(12-bromododecyl)phenyl]butanoic acid?
The InChIKey is MWPXDRCLRXZETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35BrO2/c23-19-12-8-6-4-2-1-3-5-7-9-14-20-15-10-11-16-21(20)17-13-18-22(24)25/h10-11,15-16H,1-9,12-14,17-19H2,(H,24,25).
What are the key properties of 4-[2-(12-bromododecyl)phenyl]butanoic acid?
4-[2-(12-bromododecyl)phenyl]butanoic acid has a molecular weight of 411.42 g/mol, XLogP of 6.93, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(12-bromododecyl)phenyl]butanoic acid is sourced from PubChem (CID 23352565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).