4-bromo-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoate

C9H14BrO4- — CID 131740557

IUPAC4-bromo-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoate
SMILESCC(C)(C)OC(=O)C(Br)CCC(=O)[O-]
InChIInChI=1S/C9H15BrO4/c1-9(2,3)14-8(13)6(10)4-5-7(11)12/h6H,4-5H2,1-3H3,(H,11,12)/p-1
InChIKeyRXBVOVNYUOEUNR-UHFFFAOYSA-M
MW266.11 g/mol
LogP0.62
Rot. Bonds4

About 4-bromo-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoate

4-bromo-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoate (PubChem CID 131740557) has the molecular formula C9H14BrO4- and a molecular weight of 266.11 g/mol. Its IUPAC name is 4-bromo-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoate.

Molecular Properties

Compound Name4-bromo-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoate
PubChem CID131740557
Molecular FormulaC9H14BrO4-
Molecular Weight266.11 g/mol
Exact Mass265.01
IUPAC Name4-bromo-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoate
SMILESCC(C)(C)OC(=O)C(Br)CCC(=O)[O-]
InChIInChI=1S/C9H15BrO4/c1-9(2,3)14-8(13)6(10)4-5-7(11)12/h6H,4-5H2,1-3H3,(H,11,12)/p-1
InChIKeyRXBVOVNYUOEUNR-UHFFFAOYSA-M
XLogP0.62
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.11
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,5-Dimethyl 2-bromopentanedioate
CID 136575
1,5-Diethyl 2,4-dibromopentanedioate
CID 12463730
Diethyl 2-bromopentanedioate
CID 522444
tert-Butyl 2-bromopentanoate
CID 15548699
1,5-Diethyl 3-bromopentanedioate
CID 19261720
Pentanedioic acid, 2-bromo-, 1,5-dibutyl ester
CID 131637487
diethyl (2S,4R)-2,4-dibromopentanedioate
CID 59813978
diethyl (4R)-2,4-dibromopentanedioate
CID 134836736
Ditert-butyl 2-bromo-2-(bromomethyl)pentanedioate
CID 10047502
1-tert-Butyl 5-methyl 2-bromopentanedioate
CID 13202487
Ditert-butyl 2,4-dibromopentanedioate
CID 14654374
t-Butyl methyl 2,4-dibromoglutarate
CID 20071293

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoate?
The IUPAC name of 4-bromo-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoate (CID 131740557) is 4-bromo-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoate.
What is the SMILES notation for 4-bromo-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoate?
The canonical SMILES for 4-bromo-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoate is CC(C)(C)OC(=O)C(Br)CCC(=O)[O-].
What is the InChIKey of 4-bromo-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoate?
The InChIKey is RXBVOVNYUOEUNR-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H15BrO4/c1-9(2,3)14-8(13)6(10)4-5-7(11)12/h6H,4-5H2,1-3H3,(H,11,12)/p-1.
What are the key properties of 4-bromo-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoate?
4-bromo-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoate has a molecular weight of 266.11 g/mol, XLogP of 0.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoate is sourced from PubChem (CID 131740557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).