2-[4-(bromomethyl)-5,5-dimethylhexyl]oxolane

C13H25BrO — CID 83141397

IUPAC2-[4-(bromomethyl)-5,5-dimethylhexyl]oxolane
SMILESCC(C)(C)C(CBr)CCCC1CCCO1
InChIInChI=1S/C13H25BrO/c1-13(2,3)11(10-14)6-4-7-12-8-5-9-15-12/h11-12H,4-10H2,1-3H3
InChIKeyNTPDVSQEUZKUNT-UHFFFAOYSA-N
MW277.25 g/mol
LogP4.39
Rot. Bonds5

About 2-[4-(bromomethyl)-5,5-dimethylhexyl]oxolane

2-[4-(bromomethyl)-5,5-dimethylhexyl]oxolane (PubChem CID 83141397) has the molecular formula C13H25BrO and a molecular weight of 277.25 g/mol. Its IUPAC name is 2-[4-(bromomethyl)-5,5-dimethylhexyl]oxolane.

Molecular Properties

Compound Name2-[4-(bromomethyl)-5,5-dimethylhexyl]oxolane
PubChem CID83141397
Molecular FormulaC13H25BrO
Molecular Weight277.25 g/mol
Exact Mass276.11
IUPAC Name2-[4-(bromomethyl)-5,5-dimethylhexyl]oxolane
SMILESCC(C)(C)C(CBr)CCCC1CCCO1
InChIInChI=1S/C13H25BrO/c1-13(2,3)11(10-14)6-4-7-12-8-5-9-15-12/h11-12H,4-10H2,1-3H3
InChIKeyNTPDVSQEUZKUNT-UHFFFAOYSA-N
XLogP4.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 54.39
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-[3-(bromomethyl)-4,4-dimethylpentyl]oxolane
CID 83141240
2-(bromomethyl)-N,3,3-trimethyl-N-(oxolan-2-ylmethyl)butan-1-amine
CID 65015785
2-(3-bromopropyl)oxolane
CID 15783712
2-(6-bromo-7-methyloctyl)oxolane
CID 65165254
2-[4-[5-(oxolan-2-yl)pentan-2-ylsulfanyl]pentyl]oxolane
CID 54448834
4-methyl-7-(oxolan-2-yl)heptan-2-amine
CID 65164978
3-methyl-6-(oxolan-2-yl)hexan-2-ol
CID 65166050
2-(5-chloro-4-methylpentyl)oxolane
CID 65165310
N-tert-butyl-3-methyl-6-(oxolan-2-yl)hexan-1-amine
CID 81020024
2-tetradecyloxolane
CID 10683364
5,5-dimethyl-1-(oxolan-2-yl)hexane-3,4-diol
CID 103457082
1-(oxolan-2-yl)octane-4,5-diol
CID 103454832

Frequently Asked Questions

What is the IUPAC name of 2-[4-(bromomethyl)-5,5-dimethylhexyl]oxolane?
The IUPAC name of 2-[4-(bromomethyl)-5,5-dimethylhexyl]oxolane (CID 83141397) is 2-[4-(bromomethyl)-5,5-dimethylhexyl]oxolane.
What is the SMILES notation for 2-[4-(bromomethyl)-5,5-dimethylhexyl]oxolane?
The canonical SMILES for 2-[4-(bromomethyl)-5,5-dimethylhexyl]oxolane is CC(C)(C)C(CBr)CCCC1CCCO1.
What is the InChIKey of 2-[4-(bromomethyl)-5,5-dimethylhexyl]oxolane?
The InChIKey is NTPDVSQEUZKUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25BrO/c1-13(2,3)11(10-14)6-4-7-12-8-5-9-15-12/h11-12H,4-10H2,1-3H3.
What are the key properties of 2-[4-(bromomethyl)-5,5-dimethylhexyl]oxolane?
2-[4-(bromomethyl)-5,5-dimethylhexyl]oxolane has a molecular weight of 277.25 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(bromomethyl)-5,5-dimethylhexyl]oxolane is sourced from PubChem (CID 83141397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).