2-bromopentatriacontanoic acid

C35H69BrO2 — CID 141388302

IUPAC2-bromopentatriacontanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(Br)C(=O)O
InChIInChI=1S/C35H69BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34(36)35(37)38/h34H,2-33H2,1H3,(H,37,38)
InChIKeyXADSXJODDPASFF-UHFFFAOYSA-N
MW601.84 g/mol
LogP13.34
Rot. Bonds33

About 2-bromopentatriacontanoic acid

2-bromopentatriacontanoic acid (PubChem CID 141388302) has the molecular formula C35H69BrO2 and a molecular weight of 601.84 g/mol. Its IUPAC name is 2-bromopentatriacontanoic acid.

Molecular Properties

Compound Name2-bromopentatriacontanoic acid
PubChem CID141388302
Molecular FormulaC35H69BrO2
Molecular Weight601.84 g/mol
Exact Mass600.45
IUPAC Name2-bromopentatriacontanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(Br)C(=O)O
InChIInChI=1S/C35H69BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34(36)35(37)38/h34H,2-33H2,1H3,(H,37,38)
InChIKeyXADSXJODDPASFF-UHFFFAOYSA-N
XLogP13.34
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds33
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.84
LogP ≤ 513.34
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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2-bromohexanoic acid;ethane
CID 88646283
6,8-dibromotridecan-7-one
CID 87601388
2-bromododecanoate
CID 18519641
(2S)-2-bromohexadecanoyl chloride
CID 129383045
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2-octylpropanedioic acid
CID 12972
2-icosylpropanedioic acid
CID 11582738
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CID 95858647

Frequently Asked Questions

What is the IUPAC name of 2-bromopentatriacontanoic acid?
The IUPAC name of 2-bromopentatriacontanoic acid (CID 141388302) is 2-bromopentatriacontanoic acid.
What is the SMILES notation for 2-bromopentatriacontanoic acid?
The canonical SMILES for 2-bromopentatriacontanoic acid is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(Br)C(=O)O.
What is the InChIKey of 2-bromopentatriacontanoic acid?
The InChIKey is XADSXJODDPASFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H69BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34(36)35(37)38/h34H,2-33H2,1H3,(H,37,38).
What are the key properties of 2-bromopentatriacontanoic acid?
2-bromopentatriacontanoic acid has a molecular weight of 601.84 g/mol, XLogP of 13.34, 33 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromopentatriacontanoic acid is sourced from PubChem (CID 141388302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).