(3Z,4R,5S)-4-(bromomethyl)-3-(bromomethylidene)-5-propyloxolan-2-one

C9H12Br2O2 — CID 10335661

IUPAC(3Z,4R,5S)-4-(bromomethyl)-3-(bromomethylidene)-5-propyloxolan-2-one
SMILESCCC[C@@H]1OC(=O)/C(=C\Br)[C@H]1CBr
InChIInChI=1S/C9H12Br2O2/c1-2-3-8-6(4-10)7(5-11)9(12)13-8/h5-6,8H,2-4H2,1H3/b7-5-/t6-,8+/m1/s1
InChIKeyFLIXZBXLQAUANJ-BQHCTPAVSA-N
MW312.00 g/mol
LogP3.00
Rot. Bonds3

About (3Z,4R,5S)-4-(bromomethyl)-3-(bromomethylidene)-5-propyloxolan-2-one

(3Z,4R,5S)-4-(bromomethyl)-3-(bromomethylidene)-5-propyloxolan-2-one (PubChem CID 10335661) has the molecular formula C9H12Br2O2 and a molecular weight of 312.00 g/mol. Its IUPAC name is (3Z,4R,5S)-4-(bromomethyl)-3-(bromomethylidene)-5-propyloxolan-2-one.

Molecular Properties

Compound Name(3Z,4R,5S)-4-(bromomethyl)-3-(bromomethylidene)-5-propyloxolan-2-one
PubChem CID10335661
Molecular FormulaC9H12Br2O2
Molecular Weight312.00 g/mol
Exact Mass309.92
IUPAC Name(3Z,4R,5S)-4-(bromomethyl)-3-(bromomethylidene)-5-propyloxolan-2-one
SMILESCCC[C@@H]1OC(=O)/C(=C\Br)[C@H]1CBr
InChIInChI=1S/C9H12Br2O2/c1-2-3-8-6(4-10)7(5-11)9(12)13-8/h5-6,8H,2-4H2,1H3/b7-5-/t6-,8+/m1/s1
InChIKeyFLIXZBXLQAUANJ-BQHCTPAVSA-N
XLogP3.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.00
LogP ≤ 53.00
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

(3aR,4S,6aR)-4-(bromomethyl)-3-methylidene-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one
CID 137661376
(3aS,6E,10E,11aR)-6-(bromomethyl)-10-methyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 172454158
2(3H)-Furanone, dihydro-3-methylene-5-(2-methylpropyl)-
CID 12303378
(3E,4S,5S)-3-(bromomethylidene)-4-(hydroxymethyl)-5-pentyloxolan-2-one
CID 10016335
(3Z,4R,5S)-3-(bromomethylidene)-4-ethenyl-5-pentyloxolan-2-one
CID 10401063
3-Methylidene-3a,4,5,6,7,8,9,10,11,12,13,13a-dodecahydrocyclododeca[b]furan-2-one
CID 13664643
4-Methyl-3-methylidene-5-propyloxolan-2-one
CID 14812497
4-Butyldihydro-3-methylene-2(3H)-furanone
CID 15141345
5-(3-Methylbutyl)-3-methylideneoxolan-2-one
CID 53920701
3-Methylidene-5-pentan-2-yloxolan-2-one
CID 66806185
4,5-Diethyl-3-methylideneoxolan-2-one
CID 68850075
4-Ethyl-3-methylidene-5-propyloxolan-2-one
CID 68851436

Frequently Asked Questions

What is the IUPAC name of (3Z,4R,5S)-4-(bromomethyl)-3-(bromomethylidene)-5-propyloxolan-2-one?
The IUPAC name of (3Z,4R,5S)-4-(bromomethyl)-3-(bromomethylidene)-5-propyloxolan-2-one (CID 10335661) is (3Z,4R,5S)-4-(bromomethyl)-3-(bromomethylidene)-5-propyloxolan-2-one.
What is the SMILES notation for (3Z,4R,5S)-4-(bromomethyl)-3-(bromomethylidene)-5-propyloxolan-2-one?
The canonical SMILES for (3Z,4R,5S)-4-(bromomethyl)-3-(bromomethylidene)-5-propyloxolan-2-one is CCC[C@@H]1OC(=O)/C(=C\Br)[C@H]1CBr.
What is the InChIKey of (3Z,4R,5S)-4-(bromomethyl)-3-(bromomethylidene)-5-propyloxolan-2-one?
The InChIKey is FLIXZBXLQAUANJ-BQHCTPAVSA-N. The full InChI is InChI=1S/C9H12Br2O2/c1-2-3-8-6(4-10)7(5-11)9(12)13-8/h5-6,8H,2-4H2,1H3/b7-5-/t6-,8+/m1/s1.
What are the key properties of (3Z,4R,5S)-4-(bromomethyl)-3-(bromomethylidene)-5-propyloxolan-2-one?
(3Z,4R,5S)-4-(bromomethyl)-3-(bromomethylidene)-5-propyloxolan-2-one has a molecular weight of 312.00 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,4R,5S)-4-(bromomethyl)-3-(bromomethylidene)-5-propyloxolan-2-one is sourced from PubChem (CID 10335661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).