[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (Z)-2-bromohex-3-enoate

C12H17BrO4 — CID 134988547

IUPAC[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (Z)-2-bromohex-3-enoate
SMILESCC/C=C\C(Br)C(=O)O[C@H]1C(=O)OCC1(C)C
InChIInChI=1S/C12H17BrO4/c1-4-5-6-8(13)10(14)17-9-11(15)16-7-12(9,2)3/h5-6,8-9H,4,7H2,1-3H3/b6-5-/t8?,9-/m0/s1
InChIKeyFQQBPMDFAWMYER-TUPGOYSDSA-N
MW305.17 g/mol
LogP2.21
Rot. Bonds4

About [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (Z)-2-bromohex-3-enoate

[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (Z)-2-bromohex-3-enoate (PubChem CID 134988547) has the molecular formula C12H17BrO4 and a molecular weight of 305.17 g/mol. Its IUPAC name is [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (Z)-2-bromohex-3-enoate.

Molecular Properties

Compound Name[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (Z)-2-bromohex-3-enoate
PubChem CID134988547
Molecular FormulaC12H17BrO4
Molecular Weight305.17 g/mol
Exact Mass304.03
IUPAC Name[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (Z)-2-bromohex-3-enoate
SMILESCC/C=C\C(Br)C(=O)O[C@H]1C(=O)OCC1(C)C
InChIInChI=1S/C12H17BrO4/c1-4-5-6-8(13)10(14)17-9-11(15)16-7-12(9,2)3/h5-6,8-9H,4,7H2,1-3H3/b6-5-/t8?,9-/m0/s1
InChIKeyFQQBPMDFAWMYER-TUPGOYSDSA-N
XLogP2.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.17
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (Z)-2-bromohex-3-enoate with MolForge

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Related Compounds

[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 2-bromo-3-methylbutanoate
CID 15517932
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (2S)-2-bromo-3,3-dimethylbutanoate
CID 11109577
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 2-bromo-4-cyclohexylbutanoate
CID 10832415
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (E)-2,4-dimethylpent-2-enoate
CID 11287907
(4,4-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;ethane
CID 144704866
1,4-bis[(4,4-dimethyl-2-oxooxolan-3-yl)oxy]-1,4-dioxobutane-2-sulfonate
CID 140586125
4-O-(4,4-dimethyl-2-oxooxolan-3-yl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate
CID 59616357
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (2R)-2-(4-chlorophenoxy)propanoate
CID 15864456
[1-(4,4-dimethyl-2-oxooxolan-3-yl)oxy-2-methyl-1-oxopropan-2-yl] 2,2-dimethylbutanoate
CID 20686217
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (2R)-3-cyclohexyl-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 102245243
(4,4-dimethyl-2-oxooxolan-3-yl) 2-morpholin-4-ylacetate
CID 170264942
(4,4-dimethyl-2-oxooxolan-3-yl) 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate
CID 54545857

Frequently Asked Questions

What is the IUPAC name of [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (Z)-2-bromohex-3-enoate?
The IUPAC name of [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (Z)-2-bromohex-3-enoate (CID 134988547) is [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (Z)-2-bromohex-3-enoate.
What is the SMILES notation for [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (Z)-2-bromohex-3-enoate?
The canonical SMILES for [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (Z)-2-bromohex-3-enoate is CC/C=C\C(Br)C(=O)O[C@H]1C(=O)OCC1(C)C.
What is the InChIKey of [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (Z)-2-bromohex-3-enoate?
The InChIKey is FQQBPMDFAWMYER-TUPGOYSDSA-N. The full InChI is InChI=1S/C12H17BrO4/c1-4-5-6-8(13)10(14)17-9-11(15)16-7-12(9,2)3/h5-6,8-9H,4,7H2,1-3H3/b6-5-/t8?,9-/m0/s1.
What are the key properties of [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (Z)-2-bromohex-3-enoate?
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (Z)-2-bromohex-3-enoate has a molecular weight of 305.17 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (Z)-2-bromohex-3-enoate is sourced from PubChem (CID 134988547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).