3-bromo-4-methyl-5-[(E)-prop-1-enyl]oxolan-2-one

C8H11BrO2 — CID 130020420

IUPAC3-bromo-4-methyl-5-[(E)-prop-1-enyl]oxolan-2-one
SMILESC/C=C/C1OC(=O)C(Br)C1C
InChIInChI=1S/C8H11BrO2/c1-3-4-6-5(2)7(9)8(10)11-6/h3-7H,1-2H3/b4-3+
InChIKeyYXTHCPOJVWXZSB-ONEGZZNKSA-N
MW219.08 g/mol
LogP1.89
Rot. Bonds1

About 3-bromo-4-methyl-5-[(E)-prop-1-enyl]oxolan-2-one

3-bromo-4-methyl-5-[(E)-prop-1-enyl]oxolan-2-one (PubChem CID 130020420) has the molecular formula C8H11BrO2 and a molecular weight of 219.08 g/mol. Its IUPAC name is 3-bromo-4-methyl-5-[(E)-prop-1-enyl]oxolan-2-one.

Molecular Properties

Compound Name3-bromo-4-methyl-5-[(E)-prop-1-enyl]oxolan-2-one
PubChem CID130020420
Molecular FormulaC8H11BrO2
Molecular Weight219.08 g/mol
Exact Mass217.99
IUPAC Name3-bromo-4-methyl-5-[(E)-prop-1-enyl]oxolan-2-one
SMILESC/C=C/C1OC(=O)C(Br)C1C
InChIInChI=1S/C8H11BrO2/c1-3-4-6-5(2)7(9)8(10)11-6/h3-7H,1-2H3/b4-3+
InChIKeyYXTHCPOJVWXZSB-ONEGZZNKSA-N
XLogP1.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.08
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-Methyl-5-penta-1,3-dienyltetrahydrofuran-2-one
CID 597141
5-[(Z)-1-bromohept-1-enyl]oxolan-2-one
CID 11832179
(3aS,4S,6aS)-4-bromo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one
CID 130884936
5-[(E)-1-bromo-3-methylbut-1-enyl]oxolan-2-one
CID 134900567
5-[(Z)-1-bromo-3-methyloct-1-enyl]oxolan-2-one
CID 134900589
(3aS,7aR)-7-bromo-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one
CID 168328729
3,7-Dimethyl-oct-6-en-4-olide
CID 13412104
4,5-Dipropenyldihydro-furan-2-one
CID 5365779
4-methyl-5-[(1E,3E)-penta-1,3-dienyl]oxolan-2-one
CID 5374054
(3S,3aR,6aS)-3-bromo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one
CID 15316596
5-[(E)-hex-1-enyl]-4-methyloxolan-2-one
CID 21885374
(3aR,6aS)-6-bromo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one
CID 22815899

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methyl-5-[(E)-prop-1-enyl]oxolan-2-one?
The IUPAC name of 3-bromo-4-methyl-5-[(E)-prop-1-enyl]oxolan-2-one (CID 130020420) is 3-bromo-4-methyl-5-[(E)-prop-1-enyl]oxolan-2-one.
What is the SMILES notation for 3-bromo-4-methyl-5-[(E)-prop-1-enyl]oxolan-2-one?
The canonical SMILES for 3-bromo-4-methyl-5-[(E)-prop-1-enyl]oxolan-2-one is C/C=C/C1OC(=O)C(Br)C1C.
What is the InChIKey of 3-bromo-4-methyl-5-[(E)-prop-1-enyl]oxolan-2-one?
The InChIKey is YXTHCPOJVWXZSB-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H11BrO2/c1-3-4-6-5(2)7(9)8(10)11-6/h3-7H,1-2H3/b4-3+.
What are the key properties of 3-bromo-4-methyl-5-[(E)-prop-1-enyl]oxolan-2-one?
3-bromo-4-methyl-5-[(E)-prop-1-enyl]oxolan-2-one has a molecular weight of 219.08 g/mol, XLogP of 1.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methyl-5-[(E)-prop-1-enyl]oxolan-2-one is sourced from PubChem (CID 130020420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).