(6S,7R)-6,7-dibromooctadecanoic acid

C18H34Br2O2 — CID 98093279

IUPAC(6S,7R)-6,7-dibromooctadecanoic acid
SMILESCCCCCCCCCCC[C@@H](Br)[C@@H](Br)CCCCC(=O)O
InChIInChI=1S/C18H34Br2O2/c1-2-3-4-5-6-7-8-9-10-13-16(19)17(20)14-11-12-15-18(21)22/h16-17H,2-15H2,1H3,(H,21,22)/t16-,17+/m1/s1
InChIKeySWFMDFRDYDMKQK-SJORKVTESA-N
MW442.28 g/mol
LogP7.08
Rot. Bonds16

About (6S,7R)-6,7-dibromooctadecanoic acid

(6S,7R)-6,7-dibromooctadecanoic acid (PubChem CID 98093279) has the molecular formula C18H34Br2O2 and a molecular weight of 442.28 g/mol. Its IUPAC name is (6S,7R)-6,7-dibromooctadecanoic acid.

Molecular Properties

Compound Name(6S,7R)-6,7-dibromooctadecanoic acid
PubChem CID98093279
Molecular FormulaC18H34Br2O2
Molecular Weight442.28 g/mol
Exact Mass440.09
IUPAC Name(6S,7R)-6,7-dibromooctadecanoic acid
SMILESCCCCCCCCCCC[C@@H](Br)[C@@H](Br)CCCCC(=O)O
InChIInChI=1S/C18H34Br2O2/c1-2-3-4-5-6-7-8-9-10-13-16(19)17(20)14-11-12-15-18(21)22/h16-17H,2-15H2,1H3,(H,21,22)/t16-,17+/m1/s1
InChIKeySWFMDFRDYDMKQK-SJORKVTESA-N
XLogP7.08
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.28
LogP ≤ 57.08
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
(13S,14S)-13,14-dibromodocosanoic acid
CID 101388571
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
(813C)octadecanoic acid
CID 171379166
decanedioic acid;docosane
CID 158450687
octane;octanoic acid
CID 88924420

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-6,7-dibromooctadecanoic acid?
The IUPAC name of (6S,7R)-6,7-dibromooctadecanoic acid (CID 98093279) is (6S,7R)-6,7-dibromooctadecanoic acid.
What is the SMILES notation for (6S,7R)-6,7-dibromooctadecanoic acid?
The canonical SMILES for (6S,7R)-6,7-dibromooctadecanoic acid is CCCCCCCCCCC[C@@H](Br)[C@@H](Br)CCCCC(=O)O.
What is the InChIKey of (6S,7R)-6,7-dibromooctadecanoic acid?
The InChIKey is SWFMDFRDYDMKQK-SJORKVTESA-N. The full InChI is InChI=1S/C18H34Br2O2/c1-2-3-4-5-6-7-8-9-10-13-16(19)17(20)14-11-12-15-18(21)22/h16-17H,2-15H2,1H3,(H,21,22)/t16-,17+/m1/s1.
What are the key properties of (6S,7R)-6,7-dibromooctadecanoic acid?
(6S,7R)-6,7-dibromooctadecanoic acid has a molecular weight of 442.28 g/mol, XLogP of 7.08, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R)-6,7-dibromooctadecanoic acid is sourced from PubChem (CID 98093279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).