bromo 2,2-dibutylhexanoate

C14H27BrO2 — CID 90814131

IUPACbromo 2,2-dibutylhexanoate
SMILESCCCCC(CCCC)(CCCC)C(=O)OBr
InChIInChI=1S/C14H27BrO2/c1-4-7-10-14(11-8-5-2,12-9-6-3)13(16)17-15/h4-12H2,1-3H3
InChIKeyGNIRJCLCFDQWAT-UHFFFAOYSA-N
MW307.27 g/mol
LogP5.40
Rot. Bonds10

About bromo 2,2-dibutylhexanoate

bromo 2,2-dibutylhexanoate (PubChem CID 90814131) has the molecular formula C14H27BrO2 and a molecular weight of 307.27 g/mol. Its IUPAC name is bromo 2,2-dibutylhexanoate.

Molecular Properties

Compound Namebromo 2,2-dibutylhexanoate
PubChem CID90814131
Molecular FormulaC14H27BrO2
Molecular Weight307.27 g/mol
Exact Mass306.12
IUPAC Namebromo 2,2-dibutylhexanoate
SMILESCCCCC(CCCC)(CCCC)C(=O)OBr
InChIInChI=1S/C14H27BrO2/c1-4-7-10-14(11-8-5-2,12-9-6-3)13(16)17-15/h4-12H2,1-3H3
InChIKeyGNIRJCLCFDQWAT-UHFFFAOYSA-N
XLogP5.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.27
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

λ2-stannane;methyl 2,2-dibutylhexanoate
CID 174859558
methyl 2-butyl-2-(hydroxymethyl)hexanoate
CID 175319412
ethyl 2-heptyl-2-undecyltetradecanoate
CID 175402901
octyl 2,2-dioctyldecanoate
CID 90110447
hexyl 2,2-dihexyloctanoate
CID 90110386
tridecyl 2,2-di(tridecyl)hexadecanoate
CID 175533725
azane;hexyl 2,2-dihexyloctanoate
CID 90110385
ethyl 2,2,7,7,8,8,9,9-octaheptylhexadecanoate
CID 18373114
bis(1-hydroxyethyl) 2,2-dibutylhexanedioate
CID 142763811
acetic acid;ethyl 2,2-diheptylnonanoate
CID 87375889
butyl 2-butyl-2-(sulfanylmethyl)hexanoate
CID 175260978
2,2-diethylhexanoic acid;indigane
CID 175172164

Frequently Asked Questions

What is the IUPAC name of bromo 2,2-dibutylhexanoate?
The IUPAC name of bromo 2,2-dibutylhexanoate (CID 90814131) is bromo 2,2-dibutylhexanoate.
What is the SMILES notation for bromo 2,2-dibutylhexanoate?
The canonical SMILES for bromo 2,2-dibutylhexanoate is CCCCC(CCCC)(CCCC)C(=O)OBr.
What is the InChIKey of bromo 2,2-dibutylhexanoate?
The InChIKey is GNIRJCLCFDQWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27BrO2/c1-4-7-10-14(11-8-5-2,12-9-6-3)13(16)17-15/h4-12H2,1-3H3.
What are the key properties of bromo 2,2-dibutylhexanoate?
bromo 2,2-dibutylhexanoate has a molecular weight of 307.27 g/mol, XLogP of 5.40, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bromo 2,2-dibutylhexanoate is sourced from PubChem (CID 90814131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).