1-(3-bromo-5-tert-butylfuran-2-yl)but-3-en-2-one

C12H15BrO2 — CID 176515659

IUPAC1-(3-bromo-5-tert-butylfuran-2-yl)but-3-en-2-one
SMILESC=CC(=O)Cc1oc(C(C)(C)C)cc1Br
InChIInChI=1S/C12H15BrO2/c1-5-8(14)6-10-9(13)7-11(15-10)12(2,3)4/h5,7H,1,6H2,2-4H3
InChIKeyNMXGQGGHXSVNKC-UHFFFAOYSA-N
MW271.15 g/mol
LogP3.64
Rot. Bonds3

About 1-(3-bromo-5-tert-butylfuran-2-yl)but-3-en-2-one

1-(3-bromo-5-tert-butylfuran-2-yl)but-3-en-2-one (PubChem CID 176515659) has the molecular formula C12H15BrO2 and a molecular weight of 271.15 g/mol. Its IUPAC name is 1-(3-bromo-5-tert-butylfuran-2-yl)but-3-en-2-one.

Molecular Properties

Compound Name1-(3-bromo-5-tert-butylfuran-2-yl)but-3-en-2-one
PubChem CID176515659
Molecular FormulaC12H15BrO2
Molecular Weight271.15 g/mol
Exact Mass270.03
IUPAC Name1-(3-bromo-5-tert-butylfuran-2-yl)but-3-en-2-one
SMILESC=CC(=O)Cc1oc(C(C)(C)C)cc1Br
InChIInChI=1S/C12H15BrO2/c1-5-8(14)6-10-9(13)7-11(15-10)12(2,3)4/h5,7H,1,6H2,2-4H3
InChIKeyNMXGQGGHXSVNKC-UHFFFAOYSA-N
XLogP3.64
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.15
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-6-Methyl-6-(5-methyl-2-furanyl)-3-hepten-2-one
CID 21767560
1-(5-Methyl-2-furyl)-2-propanone
CID 6429113
CID 361838
CID 361838
2,5-Di-tert-butylfuran
CID 138352
6-Methyl-6-(5-methylfuran-2-yl)heptan-2-one
CID 579180
2-Pentanone, 4-methyl-4-(5-methyl-2-furanyl)-
CID 3015588
2,2,7,7,12,12,17,17-Octamethyl-21-oxabicyclo[16.2.1]henicosa-1(20),4,9,14,18-pentaene-3,6,8,11,13,16-hexone
CID 5387611
2-(2,6-Dimethylhept-6-en-2-yl)-5-methylfuran
CID 579804
1-(5-Methyl-2-furanyl)-2-butanone
CID 54558739
2,2'-Isopropylidenebis(5-methylfuran)
CID 605162
5-Butyl-2-tert-butylfuran
CID 12222121
2-(3-Bromofuran-2-yl)-2-methylpropanoic acid
CID 63948188

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-tert-butylfuran-2-yl)but-3-en-2-one?
The IUPAC name of 1-(3-bromo-5-tert-butylfuran-2-yl)but-3-en-2-one (CID 176515659) is 1-(3-bromo-5-tert-butylfuran-2-yl)but-3-en-2-one.
What is the SMILES notation for 1-(3-bromo-5-tert-butylfuran-2-yl)but-3-en-2-one?
The canonical SMILES for 1-(3-bromo-5-tert-butylfuran-2-yl)but-3-en-2-one is C=CC(=O)Cc1oc(C(C)(C)C)cc1Br.
What is the InChIKey of 1-(3-bromo-5-tert-butylfuran-2-yl)but-3-en-2-one?
The InChIKey is NMXGQGGHXSVNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO2/c1-5-8(14)6-10-9(13)7-11(15-10)12(2,3)4/h5,7H,1,6H2,2-4H3.
What are the key properties of 1-(3-bromo-5-tert-butylfuran-2-yl)but-3-en-2-one?
1-(3-bromo-5-tert-butylfuran-2-yl)but-3-en-2-one has a molecular weight of 271.15 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-tert-butylfuran-2-yl)but-3-en-2-one is sourced from PubChem (CID 176515659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).