5-bromopentyl 2-octyldecanoate

C23H45BrO2 — CID 172946114

IUPAC5-bromopentyl 2-octyldecanoate
SMILESCCCCCCCCC(CCCCCCCC)C(=O)OCCCCCBr
InChIInChI=1S/C23H45BrO2/c1-3-5-7-9-11-14-18-22(19-15-12-10-8-6-4-2)23(25)26-21-17-13-16-20-24/h22H,3-21H2,1-2H3
InChIKeyDIPQWTYEKBEHHI-UHFFFAOYSA-N
MW433.52 g/mol
LogP8.21
Rot. Bonds20

About 5-bromopentyl 2-octyldecanoate

5-bromopentyl 2-octyldecanoate (PubChem CID 172946114) has the molecular formula C23H45BrO2 and a molecular weight of 433.52 g/mol. Its IUPAC name is 5-bromopentyl 2-octyldecanoate.

Molecular Properties

Compound Name5-bromopentyl 2-octyldecanoate
PubChem CID172946114
Molecular FormulaC23H45BrO2
Molecular Weight433.52 g/mol
Exact Mass432.26
IUPAC Name5-bromopentyl 2-octyldecanoate
SMILESCCCCCCCCC(CCCCCCCC)C(=O)OCCCCCBr
InChIInChI=1S/C23H45BrO2/c1-3-5-7-9-11-14-18-22(19-15-12-10-8-6-4-2)23(25)26-21-17-13-16-20-24/h22H,3-21H2,1-2H3
InChIKeyDIPQWTYEKBEHHI-UHFFFAOYSA-N
XLogP8.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.52
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

tridecyl 2-hexadecylicosanoate
CID 159510432
decyl 2-octyltetradecanoate
CID 87368194
decyl 2-hexylpentadecanoate
CID 175318740
undecyl 2-heptyltridecanoate
CID 174740301
undecyl 2-heptyldodecanoate
CID 174658610
hexadecyl 2-hexylicosanoate
CID 87088758
decyl 2-hexyltetradecanoate
CID 57466026
6-[3-bromopropyl-[6-(2-butyloctanoyloxy)hexyl]amino]hexyl 2-butyloctanoate
CID 168955496
octyl 2-butyldocosanoate
CID 174740469
germane;pentyl 2-pentylheptanoate
CID 173457558
tetradecyl 2-butylhexanoate
CID 91318887
dioctyl 2-(6-bromohexyl)propanedioate
CID 171795814

Frequently Asked Questions

What is the IUPAC name of 5-bromopentyl 2-octyldecanoate?
The IUPAC name of 5-bromopentyl 2-octyldecanoate (CID 172946114) is 5-bromopentyl 2-octyldecanoate.
What is the SMILES notation for 5-bromopentyl 2-octyldecanoate?
The canonical SMILES for 5-bromopentyl 2-octyldecanoate is CCCCCCCCC(CCCCCCCC)C(=O)OCCCCCBr.
What is the InChIKey of 5-bromopentyl 2-octyldecanoate?
The InChIKey is DIPQWTYEKBEHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45BrO2/c1-3-5-7-9-11-14-18-22(19-15-12-10-8-6-4-2)23(25)26-21-17-13-16-20-24/h22H,3-21H2,1-2H3.
What are the key properties of 5-bromopentyl 2-octyldecanoate?
5-bromopentyl 2-octyldecanoate has a molecular weight of 433.52 g/mol, XLogP of 8.21, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromopentyl 2-octyldecanoate is sourced from PubChem (CID 172946114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).