(4R)-4-[(E)-4-bromo-3-methylbut-2-enyl]-3-methylideneoxolan-2-one

C10H13BrO2 — CID 56649935

IUPAC(4R)-4-[(E)-4-bromo-3-methylbut-2-enyl]-3-methylideneoxolan-2-one
SMILESC=C1C(=O)OC[C@@H]1C/C=C(\C)CBr
InChIInChI=1S/C10H13BrO2/c1-7(5-11)3-4-9-6-13-10(12)8(9)2/h3,9H,2,4-6H2,1H3/b7-3+/t9-/m0/s1
InChIKeyQNDYJCGTGNHJSI-HMVTZJNGSA-N
MW245.12 g/mol
LogP2.45
Rot. Bonds3

About (4R)-4-[(E)-4-bromo-3-methylbut-2-enyl]-3-methylideneoxolan-2-one

(4R)-4-[(E)-4-bromo-3-methylbut-2-enyl]-3-methylideneoxolan-2-one (PubChem CID 56649935) has the molecular formula C10H13BrO2 and a molecular weight of 245.12 g/mol. Its IUPAC name is (4R)-4-[(E)-4-bromo-3-methylbut-2-enyl]-3-methylideneoxolan-2-one.

Molecular Properties

Compound Name(4R)-4-[(E)-4-bromo-3-methylbut-2-enyl]-3-methylideneoxolan-2-one
PubChem CID56649935
Molecular FormulaC10H13BrO2
Molecular Weight245.12 g/mol
Exact Mass244.01
IUPAC Name(4R)-4-[(E)-4-bromo-3-methylbut-2-enyl]-3-methylideneoxolan-2-one
SMILESC=C1C(=O)OC[C@@H]1C/C=C(\C)CBr
InChIInChI=1S/C10H13BrO2/c1-7(5-11)3-4-9-6-13-10(12)8(9)2/h3,9H,2,4-6H2,1H3/b7-3+/t9-/m0/s1
InChIKeyQNDYJCGTGNHJSI-HMVTZJNGSA-N
XLogP2.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.12
LogP ≤ 52.45
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Anthecotulide
CID 11962174
(4S)-4-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dienyl]-3-methylideneoxolan-2-one
CID 12050675
4-(3,7-Dimethyl-5-oxoocta-2,6-dienyl)-3-methylideneoxolan-2-one
CID 73154518
Anthecotuloide
CID 25762159
(E)-2-methyl-4-[(3R)-4-methylidene-5-oxooxolan-3-yl]but-2-enal
CID 56649934
(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
methyl (Z)-3-[(3R)-5-oxooxolan-3-yl]but-2-enoate
CID 54181519
methyl (E)-3-[(3R)-5-oxooxolan-3-yl]but-2-enoate
CID 54181520
5-bromo-7-methyl-3a,4-dihydro-3H-2-benzofuran-1-one
CID 118054247
(4S)-4-(2-bromoethyl)-3-methylideneoxolan-2-one
CID 141354264
(4R)-4-(2-bromoethyl)-3-methylideneoxolan-2-one
CID 141354266

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(E)-4-bromo-3-methylbut-2-enyl]-3-methylideneoxolan-2-one?
The IUPAC name of (4R)-4-[(E)-4-bromo-3-methylbut-2-enyl]-3-methylideneoxolan-2-one (CID 56649935) is (4R)-4-[(E)-4-bromo-3-methylbut-2-enyl]-3-methylideneoxolan-2-one.
What is the SMILES notation for (4R)-4-[(E)-4-bromo-3-methylbut-2-enyl]-3-methylideneoxolan-2-one?
The canonical SMILES for (4R)-4-[(E)-4-bromo-3-methylbut-2-enyl]-3-methylideneoxolan-2-one is C=C1C(=O)OC[C@@H]1C/C=C(\C)CBr.
What is the InChIKey of (4R)-4-[(E)-4-bromo-3-methylbut-2-enyl]-3-methylideneoxolan-2-one?
The InChIKey is QNDYJCGTGNHJSI-HMVTZJNGSA-N. The full InChI is InChI=1S/C10H13BrO2/c1-7(5-11)3-4-9-6-13-10(12)8(9)2/h3,9H,2,4-6H2,1H3/b7-3+/t9-/m0/s1.
What are the key properties of (4R)-4-[(E)-4-bromo-3-methylbut-2-enyl]-3-methylideneoxolan-2-one?
(4R)-4-[(E)-4-bromo-3-methylbut-2-enyl]-3-methylideneoxolan-2-one has a molecular weight of 245.12 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(E)-4-bromo-3-methylbut-2-enyl]-3-methylideneoxolan-2-one is sourced from PubChem (CID 56649935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).