oxan-2-yl 2-bromo-2-methylpropanoate

C9H15BrO3 — CID 12570457

IUPACoxan-2-yl 2-bromo-2-methylpropanoate
SMILESCC(C)(Br)C(=O)OC1CCCCO1
InChIInChI=1S/C9H15BrO3/c1-9(2,10)8(11)13-7-5-3-4-6-12-7/h7H,3-6H2,1-2H3
InChIKeySBORWERSDDVQOT-UHFFFAOYSA-N
MW251.12 g/mol
LogP2.23
Rot. Bonds2

About oxan-2-yl 2-bromo-2-methylpropanoate

oxan-2-yl 2-bromo-2-methylpropanoate (PubChem CID 12570457) has the molecular formula C9H15BrO3 and a molecular weight of 251.12 g/mol. Its IUPAC name is oxan-2-yl 2-bromo-2-methylpropanoate.

Molecular Properties

Compound Nameoxan-2-yl 2-bromo-2-methylpropanoate
PubChem CID12570457
Molecular FormulaC9H15BrO3
Molecular Weight251.12 g/mol
Exact Mass250.02
IUPAC Nameoxan-2-yl 2-bromo-2-methylpropanoate
SMILESCC(C)(Br)C(=O)OC1CCCCO1
InChIInChI=1S/C9H15BrO3/c1-9(2,10)8(11)13-7-5-3-4-6-12-7/h7H,3-6H2,1-2H3
InChIKeySBORWERSDDVQOT-UHFFFAOYSA-N
XLogP2.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.12
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

oxan-2-yl 2,2-dimethylpropanoate
CID 10679121
oxan-2-yl 2-methylbut-2-enoate
CID 68809756
oxolan-2-yl 3,3,3-trifluoro-2,2-dimethylpropanoate
CID 90142707
tris(oxan-2-yl) benzene-1,3,5-tricarboxylate
CID 139603181
2-hydroxyethyl 2,2-dimethylbutanoate;oxan-2-yl 2,2-dimethylbutanoate
CID 158680626
oxan-2-yl butanoate
CID 14932559
(2,6-dimethylcyclohexyl) oxan-2-yl carbonate
CID 173476655
oxan-2-yl 2-tert-butylpentanoate
CID 123458101
oxolan-2-yl 2-methyl-2-(methylamino)pentanoate
CID 170233945
tert-butyl N-(oxan-2-yloxy)carbamate
CID 11790630
oxan-2-yl 4-methylpent-4-enoate
CID 11008908
2,3-dichloro-4-(oxan-2-yloxy)-4-oxobut-2-enoic acid
CID 154081225

Frequently Asked Questions

What is the IUPAC name of oxan-2-yl 2-bromo-2-methylpropanoate?
The IUPAC name of oxan-2-yl 2-bromo-2-methylpropanoate (CID 12570457) is oxan-2-yl 2-bromo-2-methylpropanoate.
What is the SMILES notation for oxan-2-yl 2-bromo-2-methylpropanoate?
The canonical SMILES for oxan-2-yl 2-bromo-2-methylpropanoate is CC(C)(Br)C(=O)OC1CCCCO1.
What is the InChIKey of oxan-2-yl 2-bromo-2-methylpropanoate?
The InChIKey is SBORWERSDDVQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrO3/c1-9(2,10)8(11)13-7-5-3-4-6-12-7/h7H,3-6H2,1-2H3.
What are the key properties of oxan-2-yl 2-bromo-2-methylpropanoate?
oxan-2-yl 2-bromo-2-methylpropanoate has a molecular weight of 251.12 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-2-yl 2-bromo-2-methylpropanoate is sourced from PubChem (CID 12570457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).