[1-bromo-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] pentanoate

C13H23BrO4 — CID 139957374

IUPAC[1-bromo-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] pentanoate
SMILESCCCCC(=O)OC(CBr)CC(=O)OC(C)(C)C
InChIInChI=1S/C13H23BrO4/c1-5-6-7-11(15)17-10(9-14)8-12(16)18-13(2,3)4/h10H,5-9H2,1-4H3
InChIKeyAMBPNPZXJBXZHH-UHFFFAOYSA-N
MW323.23 g/mol
LogP3.22
Rot. Bonds7

About [1-bromo-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] pentanoate

[1-bromo-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] pentanoate (PubChem CID 139957374) has the molecular formula C13H23BrO4 and a molecular weight of 323.23 g/mol. Its IUPAC name is [1-bromo-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] pentanoate.

Molecular Properties

Compound Name[1-bromo-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] pentanoate
PubChem CID139957374
Molecular FormulaC13H23BrO4
Molecular Weight323.23 g/mol
Exact Mass322.08
IUPAC Name[1-bromo-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] pentanoate
SMILESCCCCC(=O)OC(CBr)CC(=O)OC(C)(C)C
InChIInChI=1S/C13H23BrO4/c1-5-6-7-11(15)17-10(9-14)8-12(16)18-13(2,3)4/h10H,5-9H2,1-4H3
InChIKeyAMBPNPZXJBXZHH-UHFFFAOYSA-N
XLogP3.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.23
LogP ≤ 53.22
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-bromo-4-methoxy-4-oxobutan-2-yl) pentanoate
CID 139957263
tert-butyl pentanoate;hydrazine
CID 174371267
8-O-tert-butyl 1-O-decan-4-yl octanedioate
CID 170657128
tert-butyl 3-propanoyloxypentanoate
CID 19889267
tert-butyl octacosanoate
CID 174872722
tert-butyl 6-oxotetradecanoate
CID 134901927
tert-butyl decanoate;hydrobromide
CID 172791977
tert-butyl decanoate;hydrochloride
CID 172828660
butane;tert-butyl nonanoate
CID 175191905
tert-butyl dodecanoate;hydrate
CID 159574999
ditert-butyl 2,3-di(octadecanoyloxy)butanedioate
CID 134237477
ditert-butyl (2R,3R)-2,3-di(octadecanoyloxy)butanedioate
CID 134237478

Frequently Asked Questions

What is the IUPAC name of [1-bromo-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] pentanoate?
The IUPAC name of [1-bromo-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] pentanoate (CID 139957374) is [1-bromo-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] pentanoate.
What is the SMILES notation for [1-bromo-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] pentanoate?
The canonical SMILES for [1-bromo-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] pentanoate is CCCCC(=O)OC(CBr)CC(=O)OC(C)(C)C.
What is the InChIKey of [1-bromo-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] pentanoate?
The InChIKey is AMBPNPZXJBXZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BrO4/c1-5-6-7-11(15)17-10(9-14)8-12(16)18-13(2,3)4/h10H,5-9H2,1-4H3.
What are the key properties of [1-bromo-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] pentanoate?
[1-bromo-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] pentanoate has a molecular weight of 323.23 g/mol, XLogP of 3.22, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-bromo-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] pentanoate is sourced from PubChem (CID 139957374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).