(1,1,1-tribromo-4-methylpent-3-en-2-yl) 3-oxobutanoate

C10H13Br3O3 — CID 12525205

IUPAC(1,1,1-tribromo-4-methylpent-3-en-2-yl) 3-oxobutanoate
SMILESCC(=O)CC(=O)OC(C=C(C)C)C(Br)(Br)Br
InChIInChI=1S/C10H13Br3O3/c1-6(2)4-8(10(11,12)13)16-9(15)5-7(3)14/h4,8H,5H2,1-3H3
InChIKeyLBCOMUIRPVWJRN-UHFFFAOYSA-N
MW420.92 g/mol
LogP3.68
Rot. Bonds4

About (1,1,1-tribromo-4-methylpent-3-en-2-yl) 3-oxobutanoate

(1,1,1-tribromo-4-methylpent-3-en-2-yl) 3-oxobutanoate (PubChem CID 12525205) has the molecular formula C10H13Br3O3 and a molecular weight of 420.92 g/mol. Its IUPAC name is (1,1,1-tribromo-4-methylpent-3-en-2-yl) 3-oxobutanoate.

Molecular Properties

Compound Name(1,1,1-tribromo-4-methylpent-3-en-2-yl) 3-oxobutanoate
PubChem CID12525205
Molecular FormulaC10H13Br3O3
Molecular Weight420.92 g/mol
Exact Mass417.84
IUPAC Name(1,1,1-tribromo-4-methylpent-3-en-2-yl) 3-oxobutanoate
SMILESCC(=O)CC(=O)OC(C=C(C)C)C(Br)(Br)Br
InChIInChI=1S/C10H13Br3O3/c1-6(2)4-8(10(11,12)13)16-9(15)5-7(3)14/h4,8H,5H2,1-3H3
InChIKeyLBCOMUIRPVWJRN-UHFFFAOYSA-N
XLogP3.68
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.92
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,1,1-tribromo-4-methylpent-3-en-2-yl) 3-oxobutanoate?
The IUPAC name of (1,1,1-tribromo-4-methylpent-3-en-2-yl) 3-oxobutanoate (CID 12525205) is (1,1,1-tribromo-4-methylpent-3-en-2-yl) 3-oxobutanoate.
What is the SMILES notation for (1,1,1-tribromo-4-methylpent-3-en-2-yl) 3-oxobutanoate?
The canonical SMILES for (1,1,1-tribromo-4-methylpent-3-en-2-yl) 3-oxobutanoate is CC(=O)CC(=O)OC(C=C(C)C)C(Br)(Br)Br.
What is the InChIKey of (1,1,1-tribromo-4-methylpent-3-en-2-yl) 3-oxobutanoate?
The InChIKey is LBCOMUIRPVWJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Br3O3/c1-6(2)4-8(10(11,12)13)16-9(15)5-7(3)14/h4,8H,5H2,1-3H3.
What are the key properties of (1,1,1-tribromo-4-methylpent-3-en-2-yl) 3-oxobutanoate?
(1,1,1-tribromo-4-methylpent-3-en-2-yl) 3-oxobutanoate has a molecular weight of 420.92 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-tribromo-4-methylpent-3-en-2-yl) 3-oxobutanoate is sourced from PubChem (CID 12525205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).