(4R,5R)-5-[(Z)-1-bromobut-1-enyl]-4-methyloxolan-2-one

C9H13BrO2 — CID 45104458

IUPAC(4R,5R)-5-[(Z)-1-bromobut-1-enyl]-4-methyloxolan-2-one
SMILESCC/C=C(\Br)[C@@H]1OC(=O)C[C@H]1C
InChIInChI=1S/C9H13BrO2/c1-3-4-7(10)9-6(2)5-8(11)12-9/h4,6,9H,3,5H2,1-2H3/b7-4-/t6-,9-/m1/s1
InChIKeyQUARCTPIDXEUQE-SJNNWYEASA-N
MW233.10 g/mol
LogP2.63
Rot. Bonds2

About (4R,5R)-5-[(Z)-1-bromobut-1-enyl]-4-methyloxolan-2-one

(4R,5R)-5-[(Z)-1-bromobut-1-enyl]-4-methyloxolan-2-one (PubChem CID 45104458) has the molecular formula C9H13BrO2 and a molecular weight of 233.10 g/mol. Its IUPAC name is (4R,5R)-5-[(Z)-1-bromobut-1-enyl]-4-methyloxolan-2-one.

Molecular Properties

Compound Name(4R,5R)-5-[(Z)-1-bromobut-1-enyl]-4-methyloxolan-2-one
PubChem CID45104458
Molecular FormulaC9H13BrO2
Molecular Weight233.10 g/mol
Exact Mass232.01
IUPAC Name(4R,5R)-5-[(Z)-1-bromobut-1-enyl]-4-methyloxolan-2-one
SMILESCC/C=C(\Br)[C@@H]1OC(=O)C[C@H]1C
InChIInChI=1S/C9H13BrO2/c1-3-4-7(10)9-6(2)5-8(11)12-9/h4,6,9H,3,5H2,1-2H3/b7-4-/t6-,9-/m1/s1
InChIKeyQUARCTPIDXEUQE-SJNNWYEASA-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

Analyze (4R,5R)-5-[(Z)-1-bromobut-1-enyl]-4-methyloxolan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[(2R)-3-bromo-5-oxo-2H-furan-2-yl]propanoate
CID 51002842
4-Methyl-5-penta-1,3-dienyltetrahydrofuran-2-one
CID 597141
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
(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
(4R,5S)-4-methyl-3-methylidene-5-(2-methylprop-1-enyl)oxolan-2-one
CID 162415125
(4R,5R)-4-methyl-3-methylidene-5-(2-methylprop-1-enyl)oxolan-2-one
CID 162416541
(3aR,8aR)-8-bromo-3,3a,4,5,6,8a-hexahydrocyclohepta[b]furan-2-one
CID 168328728
(3aS,7aR)-7-bromo-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one
CID 168328729

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-[(Z)-1-bromobut-1-enyl]-4-methyloxolan-2-one?
The IUPAC name of (4R,5R)-5-[(Z)-1-bromobut-1-enyl]-4-methyloxolan-2-one (CID 45104458) is (4R,5R)-5-[(Z)-1-bromobut-1-enyl]-4-methyloxolan-2-one.
What is the SMILES notation for (4R,5R)-5-[(Z)-1-bromobut-1-enyl]-4-methyloxolan-2-one?
The canonical SMILES for (4R,5R)-5-[(Z)-1-bromobut-1-enyl]-4-methyloxolan-2-one is CC/C=C(\Br)[C@@H]1OC(=O)C[C@H]1C.
What is the InChIKey of (4R,5R)-5-[(Z)-1-bromobut-1-enyl]-4-methyloxolan-2-one?
The InChIKey is QUARCTPIDXEUQE-SJNNWYEASA-N. The full InChI is InChI=1S/C9H13BrO2/c1-3-4-7(10)9-6(2)5-8(11)12-9/h4,6,9H,3,5H2,1-2H3/b7-4-/t6-,9-/m1/s1.
What are the key properties of (4R,5R)-5-[(Z)-1-bromobut-1-enyl]-4-methyloxolan-2-one?
(4R,5R)-5-[(Z)-1-bromobut-1-enyl]-4-methyloxolan-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 (4R,5R)-5-[(Z)-1-bromobut-1-enyl]-4-methyloxolan-2-one is sourced from PubChem (CID 45104458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).