bromo 4-methylhexanoate

C7H13BrO2 — CID 174730777

IUPACbromo 4-methylhexanoate
SMILESCCC(C)CCC(=O)OBr
InChIInChI=1S/C7H13BrO2/c1-3-6(2)4-5-7(9)10-8/h6H,3-5H2,1-2H3
InChIKeyFTFHCGIUBBZZKN-UHFFFAOYSA-N
MW209.08 g/mol
LogP2.67
Rot. Bonds4

About bromo 4-methylhexanoate

bromo 4-methylhexanoate (PubChem CID 174730777) has the molecular formula C7H13BrO2 and a molecular weight of 209.08 g/mol. Its IUPAC name is bromo 4-methylhexanoate.

Molecular Properties

Compound Namebromo 4-methylhexanoate
PubChem CID174730777
Molecular FormulaC7H13BrO2
Molecular Weight209.08 g/mol
Exact Mass208.01
IUPAC Namebromo 4-methylhexanoate
SMILESCCC(C)CCC(=O)OBr
InChIInChI=1S/C7H13BrO2/c1-3-6(2)4-5-7(9)10-8/h6H,3-5H2,1-2H3
InChIKeyFTFHCGIUBBZZKN-UHFFFAOYSA-N
XLogP2.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.08
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

butan-2-yl 4-methylhexanoate
CID 137387388
2-hydroxypropyl 4-methylhexanoate
CID 21247511
(propyltrisulfanyl) 4-methylhexanoate
CID 175105577
N-(hydroxymethyl)-4-methylhexanamide
CID 88779870
8-methyldecane-4,5-dione
CID 141348222
methyl (Z)-3,4,7-trimethylnon-3-enoate
CID 121441015
dimethyl 4-methylheptanedioate
CID 521222
bis(3-methylpentyl) pentanedioate
CID 91706840
8-methyldecanoyl 8-methyldecanoate
CID 175714678
methyl 23-methylpentacosanoate
CID 15047975
methyl (18R)-18-methylicosanoate
CID 102237844
methyl 11-methyltridecanoate
CID 14122942

Frequently Asked Questions

What is the IUPAC name of bromo 4-methylhexanoate?
The IUPAC name of bromo 4-methylhexanoate (CID 174730777) is bromo 4-methylhexanoate.
What is the SMILES notation for bromo 4-methylhexanoate?
The canonical SMILES for bromo 4-methylhexanoate is CCC(C)CCC(=O)OBr.
What is the InChIKey of bromo 4-methylhexanoate?
The InChIKey is FTFHCGIUBBZZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BrO2/c1-3-6(2)4-5-7(9)10-8/h6H,3-5H2,1-2H3.
What are the key properties of bromo 4-methylhexanoate?
bromo 4-methylhexanoate has a molecular weight of 209.08 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bromo 4-methylhexanoate is sourced from PubChem (CID 174730777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).