2-[3-(bromomethyl)-4,4-dimethylpentyl]oxolane

C12H23BrO — CID 83141240

IUPAC2-[3-(bromomethyl)-4,4-dimethylpentyl]oxolane
SMILESCC(C)(C)C(CBr)CCC1CCCO1
InChIInChI=1S/C12H23BrO/c1-12(2,3)10(9-13)6-7-11-5-4-8-14-11/h10-11H,4-9H2,1-3H3
InChIKeyMHIKNVVXDQZEAR-UHFFFAOYSA-N
MW263.22 g/mol
LogP4.00
Rot. Bonds4

About 2-[3-(bromomethyl)-4,4-dimethylpentyl]oxolane

2-[3-(bromomethyl)-4,4-dimethylpentyl]oxolane (PubChem CID 83141240) has the molecular formula C12H23BrO and a molecular weight of 263.22 g/mol. Its IUPAC name is 2-[3-(bromomethyl)-4,4-dimethylpentyl]oxolane.

Molecular Properties

Compound Name2-[3-(bromomethyl)-4,4-dimethylpentyl]oxolane
PubChem CID83141240
Molecular FormulaC12H23BrO
Molecular Weight263.22 g/mol
Exact Mass262.09
IUPAC Name2-[3-(bromomethyl)-4,4-dimethylpentyl]oxolane
SMILESCC(C)(C)C(CBr)CCC1CCCO1
InChIInChI=1S/C12H23BrO/c1-12(2,3)10(9-13)6-7-11-5-4-8-14-11/h10-11H,4-9H2,1-3H3
InChIKeyMHIKNVVXDQZEAR-UHFFFAOYSA-N
XLogP4.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.22
LogP ≤ 54.00
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

2-[4-(bromomethyl)-5,5-dimethylhexyl]oxolane
CID 83141397
2-(bromomethyl)-N,3,3-trimethyl-N-(oxolan-2-ylmethyl)butan-1-amine
CID 65015785
5,5-dimethyl-1-(oxolan-2-yl)hexane-3,4-diol
CID 103457082
(2R)-4-[(2R)-oxolan-2-yl]butan-2-amine
CID 7380763
2-[3-(chloromethyl)-4-methylpentyl]oxolane
CID 66033878
4,4-dimethyl-1-(oxolan-2-yl)hexan-3-ol
CID 115809388
1,5-bis(oxolan-2-yl)pentan-3-amine
CID 104993652
4-methyl-3-[2-(oxolan-2-yl)ethyl]pentan-2-amine
CID 65161981
N,4-dimethyl-1-(oxolan-2-yl)pentan-3-amine
CID 62549646
4-(dimethylamino)-4-methyl-1-(oxolan-2-yl)pentan-3-ol
CID 79047027
2-[3-bromo-3-(4-tert-butylphenyl)propyl]oxolane
CID 65158117
1-(oxolan-2-yl)pentan-3-amine
CID 62549637

Frequently Asked Questions

What is the IUPAC name of 2-[3-(bromomethyl)-4,4-dimethylpentyl]oxolane?
The IUPAC name of 2-[3-(bromomethyl)-4,4-dimethylpentyl]oxolane (CID 83141240) is 2-[3-(bromomethyl)-4,4-dimethylpentyl]oxolane.
What is the SMILES notation for 2-[3-(bromomethyl)-4,4-dimethylpentyl]oxolane?
The canonical SMILES for 2-[3-(bromomethyl)-4,4-dimethylpentyl]oxolane is CC(C)(C)C(CBr)CCC1CCCO1.
What is the InChIKey of 2-[3-(bromomethyl)-4,4-dimethylpentyl]oxolane?
The InChIKey is MHIKNVVXDQZEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23BrO/c1-12(2,3)10(9-13)6-7-11-5-4-8-14-11/h10-11H,4-9H2,1-3H3.
What are the key properties of 2-[3-(bromomethyl)-4,4-dimethylpentyl]oxolane?
2-[3-(bromomethyl)-4,4-dimethylpentyl]oxolane has a molecular weight of 263.22 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(bromomethyl)-4,4-dimethylpentyl]oxolane is sourced from PubChem (CID 83141240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).