bromo 6,6-dimethylheptanoate

C9H17BrO2 — CID 174457902

IUPACbromo 6,6-dimethylheptanoate
SMILESCC(C)(C)CCCCC(=O)OBr
InChIInChI=1S/C9H17BrO2/c1-9(2,3)7-5-4-6-8(11)12-10/h4-7H2,1-3H3
InChIKeyYKWXFRHAHMOLEP-UHFFFAOYSA-N
MW237.14 g/mol
LogP3.45
Rot. Bonds4

About bromo 6,6-dimethylheptanoate

bromo 6,6-dimethylheptanoate (PubChem CID 174457902) has the molecular formula C9H17BrO2 and a molecular weight of 237.14 g/mol. Its IUPAC name is bromo 6,6-dimethylheptanoate.

Molecular Properties

Compound Namebromo 6,6-dimethylheptanoate
PubChem CID174457902
Molecular FormulaC9H17BrO2
Molecular Weight237.14 g/mol
Exact Mass236.04
IUPAC Namebromo 6,6-dimethylheptanoate
SMILESCC(C)(C)CCCCC(=O)OBr
InChIInChI=1S/C9H17BrO2/c1-9(2,3)7-5-4-6-8(11)12-10/h4-7H2,1-3H3
InChIKeyYKWXFRHAHMOLEP-UHFFFAOYSA-N
XLogP3.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.14
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

9,9-dimethyldecanoyl 9,9-dimethyldecanoate
CID 141055153
methyl 6,6-dimethylheptanoate
CID 20777196
amino 7,7-dimethyloctanoate
CID 156697995
CID 162111833
CID 162111833
phosphono 7,7-dimethyloctanoate
CID 87552057
[9,9-dimethyldecanoyloxy(dimethyl)stannyl] 9,9-dimethyldecanoate
CID 140559199
4,4-dimethylpentyl 7,7-dimethyloctaneperoxoate
CID 163894829
ethenyl 25,25-dimethylhexacosanoate
CID 141448423
ethenyl 22,22-dimethyltricosanoate
CID 141448419
(2-methylpropan-2-yl)oxy 6,6-dimethylheptaneperoxoate
CID 141059221
2-(7,7-dimethyloctanoyloxy)acetic acid
CID 159639986
2-methylpropyl 7,7-dimethyloctanoate
CID 118937193

Frequently Asked Questions

What is the IUPAC name of bromo 6,6-dimethylheptanoate?
The IUPAC name of bromo 6,6-dimethylheptanoate (CID 174457902) is bromo 6,6-dimethylheptanoate.
What is the SMILES notation for bromo 6,6-dimethylheptanoate?
The canonical SMILES for bromo 6,6-dimethylheptanoate is CC(C)(C)CCCCC(=O)OBr.
What is the InChIKey of bromo 6,6-dimethylheptanoate?
The InChIKey is YKWXFRHAHMOLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrO2/c1-9(2,3)7-5-4-6-8(11)12-10/h4-7H2,1-3H3.
What are the key properties of bromo 6,6-dimethylheptanoate?
bromo 6,6-dimethylheptanoate has a molecular weight of 237.14 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bromo 6,6-dimethylheptanoate is sourced from PubChem (CID 174457902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).