5-[(Z)-1-bromo-2-methylbut-1-enyl]oxolan-2-one

C9H13BrO2 — CID 10944337

IUPAC5-[(Z)-1-bromo-2-methylbut-1-enyl]oxolan-2-one
SMILESCC/C(C)=C(\Br)C1CCC(=O)O1
InChIInChI=1S/C9H13BrO2/c1-3-6(2)9(10)7-4-5-8(11)12-7/h7H,3-5H2,1-2H3/b9-6-
InChIKeyAGJHPXQWUKUMJZ-TWGQIWQCSA-N
MW233.10 g/mol
LogP2.77
Rot. Bonds2

About 5-[(Z)-1-bromo-2-methylbut-1-enyl]oxolan-2-one

5-[(Z)-1-bromo-2-methylbut-1-enyl]oxolan-2-one (PubChem CID 10944337) has the molecular formula C9H13BrO2 and a molecular weight of 233.10 g/mol. Its IUPAC name is 5-[(Z)-1-bromo-2-methylbut-1-enyl]oxolan-2-one.

Molecular Properties

Compound Name5-[(Z)-1-bromo-2-methylbut-1-enyl]oxolan-2-one
PubChem CID10944337
Molecular FormulaC9H13BrO2
Molecular Weight233.10 g/mol
Exact Mass232.01
IUPAC Name5-[(Z)-1-bromo-2-methylbut-1-enyl]oxolan-2-one
SMILESCC/C(C)=C(\Br)C1CCC(=O)O1
InChIInChI=1S/C9H13BrO2/c1-3-6(2)9(10)7-4-5-8(11)12-7/h7H,3-5H2,1-2H3/b9-6-
InChIKeyAGJHPXQWUKUMJZ-TWGQIWQCSA-N
XLogP2.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.10
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-Bromo-3-butyl-5-methyl-2(5h)-furanone
CID 11776138
5-[(Z)-1-bromohept-1-enyl]oxolan-2-one
CID 11832179
5-(1-Bromo-2-methylprop-1-enyl)oxolan-2-one
CID 12748180
5-(2-Methylprop-1-enyl)oxolan-2-one
CID 14202322
(5S)-5-(2-methylprop-1-enyl)oxolan-2-one
CID 16753095
(5R)-5-[bromo(cyclohexylidene)methyl]oxolan-2-one
CID 101896531
5-[(E)-1-bromo-3-methylbut-1-enyl]oxolan-2-one
CID 134900567
5-[Bromo(cyclohexylidene)methyl]oxolan-2-one
CID 135028408
3-bromo-4-(1-bromobutyl)-2-methyl-2H-furan-5-one
CID 5324132
5-Methyl-3-propan-2-ylideneoxolan-2-one
CID 10898796
(2R)-3-bromo-4-[(1S)-1-bromobutyl]-2-methyl-2H-furan-5-one
CID 15939136
3-bromo-2-[(Z)-2-bromoprop-1-enyl]-4-propyl-2H-furan-5-one
CID 56836366

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-1-bromo-2-methylbut-1-enyl]oxolan-2-one?
The IUPAC name of 5-[(Z)-1-bromo-2-methylbut-1-enyl]oxolan-2-one (CID 10944337) is 5-[(Z)-1-bromo-2-methylbut-1-enyl]oxolan-2-one.
What is the SMILES notation for 5-[(Z)-1-bromo-2-methylbut-1-enyl]oxolan-2-one?
The canonical SMILES for 5-[(Z)-1-bromo-2-methylbut-1-enyl]oxolan-2-one is CC/C(C)=C(\Br)C1CCC(=O)O1.
What is the InChIKey of 5-[(Z)-1-bromo-2-methylbut-1-enyl]oxolan-2-one?
The InChIKey is AGJHPXQWUKUMJZ-TWGQIWQCSA-N. The full InChI is InChI=1S/C9H13BrO2/c1-3-6(2)9(10)7-4-5-8(11)12-7/h7H,3-5H2,1-2H3/b9-6-.
What are the key properties of 5-[(Z)-1-bromo-2-methylbut-1-enyl]oxolan-2-one?
5-[(Z)-1-bromo-2-methylbut-1-enyl]oxolan-2-one has a molecular weight of 233.10 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-1-bromo-2-methylbut-1-enyl]oxolan-2-one is sourced from PubChem (CID 10944337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).