(1-bromo-4-methoxy-4-oxobutan-2-yl) pentanoate

C10H17BrO4 — CID 139957263

IUPAC(1-bromo-4-methoxy-4-oxobutan-2-yl) pentanoate
SMILESCCCCC(=O)OC(CBr)CC(=O)OC
InChIInChI=1S/C10H17BrO4/c1-3-4-5-9(12)15-8(7-11)6-10(13)14-2/h8H,3-7H2,1-2H3
InChIKeyOUHOXPSGMBCUCN-UHFFFAOYSA-N
MW281.15 g/mol
LogP2.05
Rot. Bonds7

About (1-bromo-4-methoxy-4-oxobutan-2-yl) pentanoate

(1-bromo-4-methoxy-4-oxobutan-2-yl) pentanoate (PubChem CID 139957263) has the molecular formula C10H17BrO4 and a molecular weight of 281.15 g/mol. Its IUPAC name is (1-bromo-4-methoxy-4-oxobutan-2-yl) pentanoate.

Molecular Properties

Compound Name(1-bromo-4-methoxy-4-oxobutan-2-yl) pentanoate
PubChem CID139957263
Molecular FormulaC10H17BrO4
Molecular Weight281.15 g/mol
Exact Mass280.03
IUPAC Name(1-bromo-4-methoxy-4-oxobutan-2-yl) pentanoate
SMILESCCCCC(=O)OC(CBr)CC(=O)OC
InChIInChI=1S/C10H17BrO4/c1-3-4-5-9(12)15-8(7-11)6-10(13)14-2/h8H,3-7H2,1-2H3
InChIKeyOUHOXPSGMBCUCN-UHFFFAOYSA-N
XLogP2.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.15
LogP ≤ 52.05
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-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] pentanoate
CID 139957374
methyl 13-hexadecanoyloxyoctadecanoate
CID 175533930
hydrazine;methyl pentanoate
CID 88709772
ethane;methyl hexanoate
CID 159004993
(4-butoxy-1-iodo-4-oxobutan-2-yl) pentanoate
CID 139957401
(1-chloro-4-oxo-4-propoxybutan-2-yl) pentanoate
CID 139957417
3-hydroxybutan-2-yl pentanoate
CID 19808005
dimethyl 3-pentoxypentanedioate
CID 87950297
pentacosan-13-yl 8-bromooctanoate
CID 166534188
nonadecan-10-yl 8-bromooctanoate
CID 176548771
methyl hexadecanoate;propan-2-yl hexadecanoate
CID 157210110
(18-methoxy-18-oxooctadecan-7-yl) 12-hydroxyoctadecanoate
CID 88854004

Frequently Asked Questions

What is the IUPAC name of (1-bromo-4-methoxy-4-oxobutan-2-yl) pentanoate?
The IUPAC name of (1-bromo-4-methoxy-4-oxobutan-2-yl) pentanoate (CID 139957263) is (1-bromo-4-methoxy-4-oxobutan-2-yl) pentanoate.
What is the SMILES notation for (1-bromo-4-methoxy-4-oxobutan-2-yl) pentanoate?
The canonical SMILES for (1-bromo-4-methoxy-4-oxobutan-2-yl) pentanoate is CCCCC(=O)OC(CBr)CC(=O)OC.
What is the InChIKey of (1-bromo-4-methoxy-4-oxobutan-2-yl) pentanoate?
The InChIKey is OUHOXPSGMBCUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BrO4/c1-3-4-5-9(12)15-8(7-11)6-10(13)14-2/h8H,3-7H2,1-2H3.
What are the key properties of (1-bromo-4-methoxy-4-oxobutan-2-yl) pentanoate?
(1-bromo-4-methoxy-4-oxobutan-2-yl) pentanoate has a molecular weight of 281.15 g/mol, XLogP of 2.05, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-bromo-4-methoxy-4-oxobutan-2-yl) pentanoate is sourced from PubChem (CID 139957263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).