(13S,14S)-13,14-dibromodocosanoic acid

C22H42Br2O2 — CID 101388571

IUPAC(13S,14S)-13,14-dibromodocosanoic acid
SMILESCCCCCCCC[C@H](Br)[C@@H](Br)CCCCCCCCCCCC(=O)O
InChIInChI=1S/C22H42Br2O2/c1-2-3-4-5-11-14-17-20(23)21(24)18-15-12-9-7-6-8-10-13-16-19-22(25)26/h20-21H,2-19H2,1H3,(H,25,26)/t20-,21-/m0/s1
InChIKeyBDVVUBILUFYIMC-SFTDATJTSA-N
MW498.38 g/mol
LogP8.64
Rot. Bonds20

About (13S,14S)-13,14-dibromodocosanoic acid

(13S,14S)-13,14-dibromodocosanoic acid (PubChem CID 101388571) has the molecular formula C22H42Br2O2 and a molecular weight of 498.38 g/mol. Its IUPAC name is (13S,14S)-13,14-dibromodocosanoic acid.

Molecular Properties

Compound Name(13S,14S)-13,14-dibromodocosanoic acid
PubChem CID101388571
Molecular FormulaC22H42Br2O2
Molecular Weight498.38 g/mol
Exact Mass496.16
IUPAC Name(13S,14S)-13,14-dibromodocosanoic acid
SMILESCCCCCCCC[C@H](Br)[C@@H](Br)CCCCCCCCCCCC(=O)O
InChIInChI=1S/C22H42Br2O2/c1-2-3-4-5-11-14-17-20(23)21(24)18-15-12-9-7-6-8-10-13-16-19-22(25)26/h20-21H,2-19H2,1H3,(H,25,26)/t20-,21-/m0/s1
InChIKeyBDVVUBILUFYIMC-SFTDATJTSA-N
XLogP8.64
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.38
LogP ≤ 58.64
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

(9S,10R)-9,10-dibromooctadecanoic acid
CID 71775444
(6S,7R)-6,7-dibromooctadecanoic acid
CID 98093279
12-bromooctadecanoic acid
CID 5312947
23-pentylpentatetracontanedioic acid
CID 141048477
10-hexyloctadecanoic acid
CID 91174619
(1,3,5,7,9-13C5)hexadecanoic acid
CID 71309479
docosanoic acid;bis(tetracosanoic acid)
CID 161141504
hexatriacontanoic acid
CID 87094359
tetradecanoic acid
CID 88995416
CID 131882435
CID 131882435
pentacosanoic acid
CID 10468
decanoic acid;dodecanoic acid;hexadecanoic acid;octanoic acid;tetradecanoic acid
CID 159524024

Frequently Asked Questions

What is the IUPAC name of (13S,14S)-13,14-dibromodocosanoic acid?
The IUPAC name of (13S,14S)-13,14-dibromodocosanoic acid (CID 101388571) is (13S,14S)-13,14-dibromodocosanoic acid.
What is the SMILES notation for (13S,14S)-13,14-dibromodocosanoic acid?
The canonical SMILES for (13S,14S)-13,14-dibromodocosanoic acid is CCCCCCCC[C@H](Br)[C@@H](Br)CCCCCCCCCCCC(=O)O.
What is the InChIKey of (13S,14S)-13,14-dibromodocosanoic acid?
The InChIKey is BDVVUBILUFYIMC-SFTDATJTSA-N. The full InChI is InChI=1S/C22H42Br2O2/c1-2-3-4-5-11-14-17-20(23)21(24)18-15-12-9-7-6-8-10-13-16-19-22(25)26/h20-21H,2-19H2,1H3,(H,25,26)/t20-,21-/m0/s1.
What are the key properties of (13S,14S)-13,14-dibromodocosanoic acid?
(13S,14S)-13,14-dibromodocosanoic acid has a molecular weight of 498.38 g/mol, XLogP of 8.64, 20 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (13S,14S)-13,14-dibromodocosanoic acid is sourced from PubChem (CID 101388571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).