(3E,4R,5R)-3-(1-bromoethylidene)-4-(bromomethyl)-5-propyloxolan-2-one

C10H14Br2O2 — CID 10426502

IUPAC(3E,4R,5R)-3-(1-bromoethylidene)-4-(bromomethyl)-5-propyloxolan-2-one
SMILESCCC[C@H]1OC(=O)/C(=C(\C)Br)[C@H]1CBr
InChIInChI=1S/C10H14Br2O2/c1-3-4-8-7(5-11)9(6(2)12)10(13)14-8/h7-8H,3-5H2,1-2H3/b9-6+/t7-,8+/m0/s1
InChIKeyBQAJSBZOXZNVEH-HNEQRXQUSA-N
MW326.03 g/mol
LogP3.39
Rot. Bonds3

About (3E,4R,5R)-3-(1-bromoethylidene)-4-(bromomethyl)-5-propyloxolan-2-one

(3E,4R,5R)-3-(1-bromoethylidene)-4-(bromomethyl)-5-propyloxolan-2-one (PubChem CID 10426502) has the molecular formula C10H14Br2O2 and a molecular weight of 326.03 g/mol. Its IUPAC name is (3E,4R,5R)-3-(1-bromoethylidene)-4-(bromomethyl)-5-propyloxolan-2-one.

Molecular Properties

Compound Name(3E,4R,5R)-3-(1-bromoethylidene)-4-(bromomethyl)-5-propyloxolan-2-one
PubChem CID10426502
Molecular FormulaC10H14Br2O2
Molecular Weight326.03 g/mol
Exact Mass323.94
IUPAC Name(3E,4R,5R)-3-(1-bromoethylidene)-4-(bromomethyl)-5-propyloxolan-2-one
SMILESCCC[C@H]1OC(=O)/C(=C(\C)Br)[C@H]1CBr
InChIInChI=1S/C10H14Br2O2/c1-3-4-8-7(5-11)9(6(2)12)10(13)14-8/h7-8H,3-5H2,1-2H3/b9-6+/t7-,8+/m0/s1
InChIKeyBQAJSBZOXZNVEH-HNEQRXQUSA-N
XLogP3.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.03
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4R,5E,8S,9S)-4-bromo-5-methyl-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-11-one
CID 155536749
(3aS,6E,10E,11aR)-6-(bromomethyl)-10-methyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 172454158
3-bromo-4-(1-bromobutyl)-2-methyl-2H-furan-5-one
CID 5324132
Ethyl 2-(bromomethyl)-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate
CID 11601709
(2R)-3-bromo-4-[(1S)-1-bromobutyl]-2-methyl-2H-furan-5-one
CID 15939136
methyl (1R,4S,6R)-3-bromo-6-methyl-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate
CID 160179028
methyl (1R,4S,5S)-3-bromo-5-methyl-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate
CID 160179029
(3E,4R,5R)-3-(1-bromoethylidene)-4-(bromomethyl)-5-methyloxolan-2-one
CID 9994812
(3E,4R,5R)-3-(1-bromoethylidene)-4-(bromomethyl)-5-butyloxolan-2-one
CID 10246603
(3Z,4R,5S)-4-(bromomethyl)-3-(bromomethylidene)-5-propyloxolan-2-one
CID 10335661
(3E,4R,5R)-4-(bromomethyl)-3-(1-bromopentylidene)-5-methyloxolan-2-one
CID 10449891
(3aR,8bS)-5-bromo-8-methyl-3,3a,4,5,6,7,8,8b-octahydroindeno[1,2-b]furan-2-one
CID 11086854

Frequently Asked Questions

What is the IUPAC name of (3E,4R,5R)-3-(1-bromoethylidene)-4-(bromomethyl)-5-propyloxolan-2-one?
The IUPAC name of (3E,4R,5R)-3-(1-bromoethylidene)-4-(bromomethyl)-5-propyloxolan-2-one (CID 10426502) is (3E,4R,5R)-3-(1-bromoethylidene)-4-(bromomethyl)-5-propyloxolan-2-one.
What is the SMILES notation for (3E,4R,5R)-3-(1-bromoethylidene)-4-(bromomethyl)-5-propyloxolan-2-one?
The canonical SMILES for (3E,4R,5R)-3-(1-bromoethylidene)-4-(bromomethyl)-5-propyloxolan-2-one is CCC[C@H]1OC(=O)/C(=C(\C)Br)[C@H]1CBr.
What is the InChIKey of (3E,4R,5R)-3-(1-bromoethylidene)-4-(bromomethyl)-5-propyloxolan-2-one?
The InChIKey is BQAJSBZOXZNVEH-HNEQRXQUSA-N. The full InChI is InChI=1S/C10H14Br2O2/c1-3-4-8-7(5-11)9(6(2)12)10(13)14-8/h7-8H,3-5H2,1-2H3/b9-6+/t7-,8+/m0/s1.
What are the key properties of (3E,4R,5R)-3-(1-bromoethylidene)-4-(bromomethyl)-5-propyloxolan-2-one?
(3E,4R,5R)-3-(1-bromoethylidene)-4-(bromomethyl)-5-propyloxolan-2-one has a molecular weight of 326.03 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4R,5R)-3-(1-bromoethylidene)-4-(bromomethyl)-5-propyloxolan-2-one is sourced from PubChem (CID 10426502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).