5-[(E)-1-bromo-3-methylbut-1-enyl]oxolan-2-one

C9H13BrO2 — CID 134900567

IUPAC5-[(E)-1-bromo-3-methylbut-1-enyl]oxolan-2-one
SMILESCC(C)/C=C(/Br)C1CCC(=O)O1
InChIInChI=1S/C9H13BrO2/c1-6(2)5-7(10)8-3-4-9(11)12-8/h5-6,8H,3-4H2,1-2H3/b7-5+
InChIKeyKDNFCZMWVQXYES-FNORWQNLSA-N
MW233.10 g/mol
LogP2.63
Rot. Bonds2

About 5-[(E)-1-bromo-3-methylbut-1-enyl]oxolan-2-one

5-[(E)-1-bromo-3-methylbut-1-enyl]oxolan-2-one (PubChem CID 134900567) has the molecular formula C9H13BrO2 and a molecular weight of 233.10 g/mol. Its IUPAC name is 5-[(E)-1-bromo-3-methylbut-1-enyl]oxolan-2-one.

Molecular Properties

Compound Name5-[(E)-1-bromo-3-methylbut-1-enyl]oxolan-2-one
PubChem CID134900567
Molecular FormulaC9H13BrO2
Molecular Weight233.10 g/mol
Exact Mass232.01
IUPAC Name5-[(E)-1-bromo-3-methylbut-1-enyl]oxolan-2-one
SMILESCC(C)/C=C(/Br)C1CCC(=O)O1
InChIInChI=1S/C9H13BrO2/c1-6(2)5-7(10)8-3-4-9(11)12-8/h5-6,8H,3-4H2,1-2H3/b7-5+
InChIKeyKDNFCZMWVQXYES-FNORWQNLSA-N
XLogP2.63
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 ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 3-[(2R)-3-bromo-5-oxo-2H-furan-2-yl]propanoate
CID 51002842
(5S)-5-[(Z)-but-1-enyl]oxolan-2-one
CID 163092536
(z)-5-Octen-4-olide
CID 101643625
5-[(Z)-1-bromo-2-methylbut-1-enyl]oxolan-2-one
CID 10944337
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
(3aS,4S,6aS)-4-bromo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one
CID 130884936
5-[(Z)-1-bromo-3-methyloct-1-enyl]oxolan-2-one
CID 134900589
5-[Bromo(cyclohexylidene)methyl]oxolan-2-one
CID 135028408

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-1-bromo-3-methylbut-1-enyl]oxolan-2-one?
The IUPAC name of 5-[(E)-1-bromo-3-methylbut-1-enyl]oxolan-2-one (CID 134900567) is 5-[(E)-1-bromo-3-methylbut-1-enyl]oxolan-2-one.
What is the SMILES notation for 5-[(E)-1-bromo-3-methylbut-1-enyl]oxolan-2-one?
The canonical SMILES for 5-[(E)-1-bromo-3-methylbut-1-enyl]oxolan-2-one is CC(C)/C=C(/Br)C1CCC(=O)O1.
What is the InChIKey of 5-[(E)-1-bromo-3-methylbut-1-enyl]oxolan-2-one?
The InChIKey is KDNFCZMWVQXYES-FNORWQNLSA-N. The full InChI is InChI=1S/C9H13BrO2/c1-6(2)5-7(10)8-3-4-9(11)12-8/h5-6,8H,3-4H2,1-2H3/b7-5+.
What are the key properties of 5-[(E)-1-bromo-3-methylbut-1-enyl]oxolan-2-one?
5-[(E)-1-bromo-3-methylbut-1-enyl]oxolan-2-one has a molecular weight of 233.10 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-1-bromo-3-methylbut-1-enyl]oxolan-2-one is sourced from PubChem (CID 134900567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).