5-[[3-(bromomethyl)-3-bicyclo[3.1.0]hexanyl]methyl]-2,2-dimethyloxolane

C14H23BrO — CID 116525254

IUPAC5-[[3-(bromomethyl)-3-bicyclo[3.1.0]hexanyl]methyl]-2,2-dimethyloxolane
SMILESCC1(C)CCC(CC2(CBr)CC3CC3C2)O1
InChIInChI=1S/C14H23BrO/c1-13(2)4-3-12(16-13)8-14(9-15)6-10-5-11(10)7-14/h10-12H,3-9H2,1-2H3
InChIKeyPVTPKCGBXAOAEK-UHFFFAOYSA-N
MW287.24 g/mol
LogP4.15
Rot. Bonds3

About 5-[[3-(bromomethyl)-3-bicyclo[3.1.0]hexanyl]methyl]-2,2-dimethyloxolane

5-[[3-(bromomethyl)-3-bicyclo[3.1.0]hexanyl]methyl]-2,2-dimethyloxolane (PubChem CID 116525254) has the molecular formula C14H23BrO and a molecular weight of 287.24 g/mol. Its IUPAC name is 5-[[3-(bromomethyl)-3-bicyclo[3.1.0]hexanyl]methyl]-2,2-dimethyloxolane.

Molecular Properties

Compound Name5-[[3-(bromomethyl)-3-bicyclo[3.1.0]hexanyl]methyl]-2,2-dimethyloxolane
PubChem CID116525254
Molecular FormulaC14H23BrO
Molecular Weight287.24 g/mol
Exact Mass286.09
IUPAC Name5-[[3-(bromomethyl)-3-bicyclo[3.1.0]hexanyl]methyl]-2,2-dimethyloxolane
SMILESCC1(C)CCC(CC2(CBr)CC3CC3C2)O1
InChIInChI=1S/C14H23BrO/c1-13(2)4-3-12(16-13)8-14(9-15)6-10-5-11(10)7-14/h10-12H,3-9H2,1-2H3
InChIKeyPVTPKCGBXAOAEK-UHFFFAOYSA-N
XLogP4.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-[(5,5-dimethyloxolan-2-yl)methyl]-3-bicyclo[3.1.0]hexanyl]methyl]cyclopropanamine
CID 116523798
5-[[1-(bromomethyl)cyclobutyl]methyl]-2,2-dimethyloxolane
CID 116525208
N-[[1-[(5,5-dimethyloxolan-2-yl)methyl]cyclohexyl]methyl]cyclopropanamine
CID 116523643
[3-[(5,5-dimethyloxolan-2-yl)methyl]oxolan-3-yl]methanol
CID 116525124
1-[(5,5-dimethyloxolan-2-yl)methyl]cyclobutane-1-carboxylic acid
CID 116522822
2-[[1-(bromomethyl)cyclopentyl]methyl]-1-oxaspiro[4.5]decane
CID 102902158
2-[[1-(bromomethyl)cyclohexyl]methyl]-1-oxaspiro[4.5]decane
CID 102902155
1-[(5,5-dimethyloxolan-2-yl)methyl]-4-(methylamino)cyclohexan-1-ol
CID 116525051
(5S)-5-(isothiocyanatomethyl)-2,2-dimethyloxolane
CID 134535251
N-[[1-[(5,5-dimethyloxolan-2-yl)methyl]cyclopentyl]methyl]-2-methoxyethanamine
CID 116523652
N-[[3-[(5,5-dimethyloxolan-2-yl)methyl]oxolan-3-yl]methyl]propan-1-amine
CID 116523691
4-[(5,5-dimethyloxolan-2-yl)methyl]oxane-4-carbonitrile
CID 116524976

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(bromomethyl)-3-bicyclo[3.1.0]hexanyl]methyl]-2,2-dimethyloxolane?
The IUPAC name of 5-[[3-(bromomethyl)-3-bicyclo[3.1.0]hexanyl]methyl]-2,2-dimethyloxolane (CID 116525254) is 5-[[3-(bromomethyl)-3-bicyclo[3.1.0]hexanyl]methyl]-2,2-dimethyloxolane.
What is the SMILES notation for 5-[[3-(bromomethyl)-3-bicyclo[3.1.0]hexanyl]methyl]-2,2-dimethyloxolane?
The canonical SMILES for 5-[[3-(bromomethyl)-3-bicyclo[3.1.0]hexanyl]methyl]-2,2-dimethyloxolane is CC1(C)CCC(CC2(CBr)CC3CC3C2)O1.
What is the InChIKey of 5-[[3-(bromomethyl)-3-bicyclo[3.1.0]hexanyl]methyl]-2,2-dimethyloxolane?
The InChIKey is PVTPKCGBXAOAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrO/c1-13(2)4-3-12(16-13)8-14(9-15)6-10-5-11(10)7-14/h10-12H,3-9H2,1-2H3.
What are the key properties of 5-[[3-(bromomethyl)-3-bicyclo[3.1.0]hexanyl]methyl]-2,2-dimethyloxolane?
5-[[3-(bromomethyl)-3-bicyclo[3.1.0]hexanyl]methyl]-2,2-dimethyloxolane has a molecular weight of 287.24 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(bromomethyl)-3-bicyclo[3.1.0]hexanyl]methyl]-2,2-dimethyloxolane is sourced from PubChem (CID 116525254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).