5-(bromomethyl)-5-methyl-3-(3-methylbutyl)oxolan-2-one

C11H19BrO2 — CID 11065266

IUPAC5-(bromomethyl)-5-methyl-3-(3-methylbutyl)oxolan-2-one
SMILESCC(C)CCC1CC(C)(CBr)OC1=O
InChIInChI=1S/C11H19BrO2/c1-8(2)4-5-9-6-11(3,7-12)14-10(9)13/h8-9H,4-7H2,1-3H3
InChIKeyKLAITUNRKGNPDX-UHFFFAOYSA-N
MW263.17 g/mol
LogP3.14
Rot. Bonds4

About 5-(bromomethyl)-5-methyl-3-(3-methylbutyl)oxolan-2-one

5-(bromomethyl)-5-methyl-3-(3-methylbutyl)oxolan-2-one (PubChem CID 11065266) has the molecular formula C11H19BrO2 and a molecular weight of 263.17 g/mol. Its IUPAC name is 5-(bromomethyl)-5-methyl-3-(3-methylbutyl)oxolan-2-one.

Molecular Properties

Compound Name5-(bromomethyl)-5-methyl-3-(3-methylbutyl)oxolan-2-one
PubChem CID11065266
Molecular FormulaC11H19BrO2
Molecular Weight263.17 g/mol
Exact Mass262.06
IUPAC Name5-(bromomethyl)-5-methyl-3-(3-methylbutyl)oxolan-2-one
SMILESCC(C)CCC1CC(C)(CBr)OC1=O
InChIInChI=1S/C11H19BrO2/c1-8(2)4-5-9-6-11(3,7-12)14-10(9)13/h8-9H,4-7H2,1-3H3
InChIKeyKLAITUNRKGNPDX-UHFFFAOYSA-N
XLogP3.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.17
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-5-methyl-5-(2-methylpropyl)oxolan-2-one
CID 139987843
2-(3-methylbutyl)cyclohexan-1-one
CID 12840280
(2S)-2-(3-methylbutyl)cyclohexan-1-one
CID 101110174
5,5-dimethyl-2-(3-methylbutyl)cyclohexane-1,3-dione
CID 71332501
3-ethyl-5-[2-(hydroxymethyl)butyl]-5-methyloxolan-2-one
CID 23243024
2-(3-methylbutyl)cyclopentane-1,3-dione
CID 574490
3-(3-methylbutyl)cyclobutan-1-one
CID 67500687
(3R)-2,2-dimethyl-3-(3-methylbutyl)oxirane
CID 59051060
3-propyl-1-oxaspiro[4.5]decan-2-one
CID 166447250
(3R,6S)-5,6-dimethoxy-5,6-dimethyl-3-(19-methylicosyl)-1,4-dioxan-2-one
CID 134863606
(3R,5S)-3-[(4-fluorophenyl)methyl]-5-methyl-5-propyloxolan-2-one
CID 57005582
4-(3-methylbutyl)-1,3-dioxolan-2-one
CID 138595323

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-5-methyl-3-(3-methylbutyl)oxolan-2-one?
The IUPAC name of 5-(bromomethyl)-5-methyl-3-(3-methylbutyl)oxolan-2-one (CID 11065266) is 5-(bromomethyl)-5-methyl-3-(3-methylbutyl)oxolan-2-one.
What is the SMILES notation for 5-(bromomethyl)-5-methyl-3-(3-methylbutyl)oxolan-2-one?
The canonical SMILES for 5-(bromomethyl)-5-methyl-3-(3-methylbutyl)oxolan-2-one is CC(C)CCC1CC(C)(CBr)OC1=O.
What is the InChIKey of 5-(bromomethyl)-5-methyl-3-(3-methylbutyl)oxolan-2-one?
The InChIKey is KLAITUNRKGNPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BrO2/c1-8(2)4-5-9-6-11(3,7-12)14-10(9)13/h8-9H,4-7H2,1-3H3.
What are the key properties of 5-(bromomethyl)-5-methyl-3-(3-methylbutyl)oxolan-2-one?
5-(bromomethyl)-5-methyl-3-(3-methylbutyl)oxolan-2-one has a molecular weight of 263.17 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-5-methyl-3-(3-methylbutyl)oxolan-2-one is sourced from PubChem (CID 11065266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).