3-(bromomethyl)-2-methyl-3-[(5-methyloxolan-2-yl)methyl]oxolane

C12H21BrO2 — CID 103142753

IUPAC3-(bromomethyl)-2-methyl-3-[(5-methyloxolan-2-yl)methyl]oxolane
SMILESCC1CCC(CC2(CBr)CCOC2C)O1
InChIInChI=1S/C12H21BrO2/c1-9-3-4-11(15-9)7-12(8-13)5-6-14-10(12)2/h9-11H,3-8H2,1-2H3
InChIKeyKNORLKFWDPEOGO-UHFFFAOYSA-N
MW277.20 g/mol
LogP3.13
Rot. Bonds3

About 3-(bromomethyl)-2-methyl-3-[(5-methyloxolan-2-yl)methyl]oxolane

3-(bromomethyl)-2-methyl-3-[(5-methyloxolan-2-yl)methyl]oxolane (PubChem CID 103142753) has the molecular formula C12H21BrO2 and a molecular weight of 277.20 g/mol. Its IUPAC name is 3-(bromomethyl)-2-methyl-3-[(5-methyloxolan-2-yl)methyl]oxolane.

Molecular Properties

Compound Name3-(bromomethyl)-2-methyl-3-[(5-methyloxolan-2-yl)methyl]oxolane
PubChem CID103142753
Molecular FormulaC12H21BrO2
Molecular Weight277.20 g/mol
Exact Mass276.07
IUPAC Name3-(bromomethyl)-2-methyl-3-[(5-methyloxolan-2-yl)methyl]oxolane
SMILESCC1CCC(CC2(CBr)CCOC2C)O1
InChIInChI=1S/C12H21BrO2/c1-9-3-4-11(15-9)7-12(8-13)5-6-14-10(12)2/h9-11H,3-8H2,1-2H3
InChIKeyKNORLKFWDPEOGO-UHFFFAOYSA-N
XLogP3.13
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.20
LogP ≤ 53.13
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-(bromomethyl)-3-ethyl-2-methyloxolane
CID 114535961
2-cyclopropyl-3-[(5-methyloxolan-2-yl)methyl]oxolane-3-carboxylic acid
CID 103136129
3-methyl-3-[(5-methyloxolan-2-yl)methyl]azetidine
CID 103142930
3-(chloromethyl)-2-methyl-3-(oxolan-2-ylmethyl)oxolane
CID 114535731
1-[(5-methyloxolan-2-yl)methyl]cyclohexan-1-amine
CID 103142102
[1-[(5-methyloxolan-2-yl)methyl]cyclopentyl]methanamine
CID 103138397
3-(bromomethyl)-2-methyl-3-(2-propan-2-yloxyethyl)oxolane
CID 114535881
3-(bromomethyl)-2,3-dimethyloxolane
CID 114536016
[1-[(5-methyloxolan-2-yl)methyl]cyclohexyl]methanamine
CID 103138394
3-[[3-(bromomethyl)-2-methyloxolan-3-yl]methyl]-2,3-dihydro-1-benzofuran
CID 114536040
[3-(hydroxymethyl)-2-methyloxolan-3-yl]methanol
CID 130490555
3-[(5-methyloxolan-2-yl)methyl]oxolane-3-carbaldehyde
CID 131142592

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-2-methyl-3-[(5-methyloxolan-2-yl)methyl]oxolane?
The IUPAC name of 3-(bromomethyl)-2-methyl-3-[(5-methyloxolan-2-yl)methyl]oxolane (CID 103142753) is 3-(bromomethyl)-2-methyl-3-[(5-methyloxolan-2-yl)methyl]oxolane.
What is the SMILES notation for 3-(bromomethyl)-2-methyl-3-[(5-methyloxolan-2-yl)methyl]oxolane?
The canonical SMILES for 3-(bromomethyl)-2-methyl-3-[(5-methyloxolan-2-yl)methyl]oxolane is CC1CCC(CC2(CBr)CCOC2C)O1.
What is the InChIKey of 3-(bromomethyl)-2-methyl-3-[(5-methyloxolan-2-yl)methyl]oxolane?
The InChIKey is KNORLKFWDPEOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrO2/c1-9-3-4-11(15-9)7-12(8-13)5-6-14-10(12)2/h9-11H,3-8H2,1-2H3.
What are the key properties of 3-(bromomethyl)-2-methyl-3-[(5-methyloxolan-2-yl)methyl]oxolane?
3-(bromomethyl)-2-methyl-3-[(5-methyloxolan-2-yl)methyl]oxolane has a molecular weight of 277.20 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-2-methyl-3-[(5-methyloxolan-2-yl)methyl]oxolane is sourced from PubChem (CID 103142753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).