3-(5-bromopentyl)-2,2-dimethyl-4-octyldodecanoic acid

C27H53BrO2 — CID 177306164

IUPAC3-(5-bromopentyl)-2,2-dimethyl-4-octyldodecanoic acid
SMILESCCCCCCCCC(CCCCCCCC)C(CCCCCBr)C(C)(C)C(=O)O
InChIInChI=1S/C27H53BrO2/c1-5-7-9-11-13-16-20-24(21-17-14-12-10-8-6-2)25(22-18-15-19-23-28)27(3,4)26(29)30/h24-25H,5-23H2,1-4H3,(H,29,30)
InChIKeyMUHXYNKINXIRSR-UHFFFAOYSA-N
MW489.62 g/mol
LogP9.79
Rot. Bonds22

About 3-(5-bromopentyl)-2,2-dimethyl-4-octyldodecanoic acid

3-(5-bromopentyl)-2,2-dimethyl-4-octyldodecanoic acid (PubChem CID 177306164) has the molecular formula C27H53BrO2 and a molecular weight of 489.62 g/mol. Its IUPAC name is 3-(5-bromopentyl)-2,2-dimethyl-4-octyldodecanoic acid.

Molecular Properties

Compound Name3-(5-bromopentyl)-2,2-dimethyl-4-octyldodecanoic acid
PubChem CID177306164
Molecular FormulaC27H53BrO2
Molecular Weight489.62 g/mol
Exact Mass488.32
IUPAC Name3-(5-bromopentyl)-2,2-dimethyl-4-octyldodecanoic acid
SMILESCCCCCCCCC(CCCCCCCC)C(CCCCCBr)C(C)(C)C(=O)O
InChIInChI=1S/C27H53BrO2/c1-5-7-9-11-13-16-20-24(21-17-14-12-10-8-6-2)25(22-18-15-19-23-28)27(3,4)26(29)30/h24-25H,5-23H2,1-4H3,(H,29,30)
InChIKeyMUHXYNKINXIRSR-UHFFFAOYSA-N
XLogP9.79
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.62
LogP ≤ 59.79
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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CID 172859038
azane;3-decyl-2,2-dimethyltridecanoic acid
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(3S)-3-hydroxy-2,2-dimethyldecanoic acid
CID 11413287
24-bromotetracosan-9-yl hydrogen carbonate
CID 172800180
2-octadecan-7-ylhexadecanoic acid
CID 57023250
2-icosan-9-ylhexadecanoic acid
CID 87113563
2-octadecan-9-ylhexadecanoic acid
CID 87963385
2-decyl-3-hexyldodecanoic acid
CID 23064818
3-hexadecyl-2-tetradecylicosanoic acid
CID 87374965
5-bromopentyl 2-octyldecanoate
CID 172946114
14-hexyl-13-(2-methylundecan-2-yl)triacontane
CID 19962270
2-(bromomethyl)octanoic acid
CID 175142775

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromopentyl)-2,2-dimethyl-4-octyldodecanoic acid?
The IUPAC name of 3-(5-bromopentyl)-2,2-dimethyl-4-octyldodecanoic acid (CID 177306164) is 3-(5-bromopentyl)-2,2-dimethyl-4-octyldodecanoic acid.
What is the SMILES notation for 3-(5-bromopentyl)-2,2-dimethyl-4-octyldodecanoic acid?
The canonical SMILES for 3-(5-bromopentyl)-2,2-dimethyl-4-octyldodecanoic acid is CCCCCCCCC(CCCCCCCC)C(CCCCCBr)C(C)(C)C(=O)O.
What is the InChIKey of 3-(5-bromopentyl)-2,2-dimethyl-4-octyldodecanoic acid?
The InChIKey is MUHXYNKINXIRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H53BrO2/c1-5-7-9-11-13-16-20-24(21-17-14-12-10-8-6-2)25(22-18-15-19-23-28)27(3,4)26(29)30/h24-25H,5-23H2,1-4H3,(H,29,30).
What are the key properties of 3-(5-bromopentyl)-2,2-dimethyl-4-octyldodecanoic acid?
3-(5-bromopentyl)-2,2-dimethyl-4-octyldodecanoic acid has a molecular weight of 489.62 g/mol, XLogP of 9.79, 22 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromopentyl)-2,2-dimethyl-4-octyldodecanoic acid is sourced from PubChem (CID 177306164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).