1,3-dibromopropan-2-one;1,1-dimethoxyethane

C7H14Br2O3 — CID 87680521

IUPAC1,3-dibromopropan-2-one;1,1-dimethoxyethane
SMILESCOC(C)OC.O=C(CBr)CBr
InChIInChI=1S/C4H10O2.C3H4Br2O/c1-4(5-2)6-3;4-1-3(6)2-5/h4H,1-3H3;1-2H2
InChIKeyQFYKCYXEBAAGEE-UHFFFAOYSA-N
MW305.99 g/mol
LogP1.97
Rot. Bonds4

About 1,3-dibromopropan-2-one;1,1-dimethoxyethane

1,3-dibromopropan-2-one;1,1-dimethoxyethane (PubChem CID 87680521) has the molecular formula C7H14Br2O3 and a molecular weight of 305.99 g/mol. Its IUPAC name is 1,3-dibromopropan-2-one;1,1-dimethoxyethane.

Molecular Properties

Compound Name1,3-dibromopropan-2-one;1,1-dimethoxyethane
PubChem CID87680521
Molecular FormulaC7H14Br2O3
Molecular Weight305.99 g/mol
Exact Mass303.93
IUPAC Name1,3-dibromopropan-2-one;1,1-dimethoxyethane
SMILESCOC(C)OC.O=C(CBr)CBr
InChIInChI=1S/C4H10O2.C3H4Br2O/c1-4(5-2)6-3;4-1-3(6)2-5/h4H,1-3H3;1-2H2
InChIKeyQFYKCYXEBAAGEE-UHFFFAOYSA-N
XLogP1.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.99
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

dipotassium;1,1-dimethoxyethane;carbonate
CID 174946253
1,1-dimethoxyethane chloride
CID 22648542
1,1-dimethoxyethane;hafnium
CID 159457910
1,1-dimethoxyethane;formic acid
CID 174931321
1-bromo-4-propan-2-yloxybutan-2-one
CID 15016566
1,1-dimethoxyethane;ethyl acetate;trihydrobromide
CID 173412257
zinc;1,1-dimethoxyethane;dichloride
CID 173213885
lithium;1,1-dimethoxyethane;hydride
CID 174450087
1,1-dimethoxyethane;2-methylprop-2-enamide
CID 158750658
1,1-dimethoxyethane;prop-2-enyl acetate
CID 87678916
1-bromo-5-methoxypentan-2-one
CID 12794990
2-(1-methoxyethoxy)acetic acid;zinc
CID 174204539

Frequently Asked Questions

What is the IUPAC name of 1,3-dibromopropan-2-one;1,1-dimethoxyethane?
The IUPAC name of 1,3-dibromopropan-2-one;1,1-dimethoxyethane (CID 87680521) is 1,3-dibromopropan-2-one;1,1-dimethoxyethane.
What is the SMILES notation for 1,3-dibromopropan-2-one;1,1-dimethoxyethane?
The canonical SMILES for 1,3-dibromopropan-2-one;1,1-dimethoxyethane is COC(C)OC.O=C(CBr)CBr.
What is the InChIKey of 1,3-dibromopropan-2-one;1,1-dimethoxyethane?
The InChIKey is QFYKCYXEBAAGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O2.C3H4Br2O/c1-4(5-2)6-3;4-1-3(6)2-5/h4H,1-3H3;1-2H2.
What are the key properties of 1,3-dibromopropan-2-one;1,1-dimethoxyethane?
1,3-dibromopropan-2-one;1,1-dimethoxyethane has a molecular weight of 305.99 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibromopropan-2-one;1,1-dimethoxyethane is sourced from PubChem (CID 87680521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).