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

C11H16Br2O2 — CID 10065819

IUPAC(3Z,4R,5S)-4-(bromomethyl)-3-(bromomethylidene)-5-pentyloxolan-2-one
SMILESCCCCC[C@@H]1OC(=O)/C(=C\Br)[C@H]1CBr
InChIInChI=1S/C11H16Br2O2/c1-2-3-4-5-10-8(6-12)9(7-13)11(14)15-10/h7-8,10H,2-6H2,1H3/b9-7-/t8-,10+/m1/s1
InChIKeyHSACAAWTKOHSHM-NHZNNNNFSA-N
MW340.06 g/mol
LogP3.78
Rot. Bonds5

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

(3Z,4R,5S)-4-(bromomethyl)-3-(bromomethylidene)-5-pentyloxolan-2-one (PubChem CID 10065819) has the molecular formula C11H16Br2O2 and a molecular weight of 340.06 g/mol. Its IUPAC name is (3Z,4R,5S)-4-(bromomethyl)-3-(bromomethylidene)-5-pentyloxolan-2-one.

Molecular Properties

Compound Name(3Z,4R,5S)-4-(bromomethyl)-3-(bromomethylidene)-5-pentyloxolan-2-one
PubChem CID10065819
Molecular FormulaC11H16Br2O2
Molecular Weight340.06 g/mol
Exact Mass337.95
IUPAC Name(3Z,4R,5S)-4-(bromomethyl)-3-(bromomethylidene)-5-pentyloxolan-2-one
SMILESCCCCC[C@@H]1OC(=O)/C(=C\Br)[C@H]1CBr
InChIInChI=1S/C11H16Br2O2/c1-2-3-4-5-10-8(6-12)9(7-13)11(14)15-10/h7-8,10H,2-6H2,1H3/b9-7-/t8-,10+/m1/s1
InChIKeyHSACAAWTKOHSHM-NHZNNNNFSA-N
XLogP3.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.06
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3Z,4R,5S)-4-(bromomethyl)-3-(bromomethylidene)-5-pentyloxolan-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

4-Ethyl-3-methylidene-5-tridecyloxolan-2-one
CID 118708707
[(4S)-4-[(3aS,4S,7S,7aS)-4-acetyloxy-7-bromo-6-(bromomethyl)-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate
CID 164626060
(3aS,6E,10E,11aR)-6-(bromomethyl)-10-methyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 172454158
3-Methylidene-3a,4,5,6,7,8,9,9a-octahydrocycloocta[b]furan-2-one
CID 318799
2(3H)-Furanone, dihydro-3-methylene-5-(2-methylpropyl)-
CID 12303378
(4R,5R)-5-cyclohexyl-4-methyl-3-methylideneoxolan-2-one
CID 14083928
(4S,5S)-4-butyl-5-cyclohexyl-3-methylideneoxolan-2-one
CID 101644815
(4S,5R)-4-butyl-5-cyclohexyl-3-methylideneoxolan-2-one
CID 134918625
(3aS,9aS)-3-methylidene-3a,4,5,6,7,8,9,9a-octahydrocycloocta[b]furan-2-one
CID 134987340
Cyclodeca[b]furan-2(3H)-one, decahydro-6,10-dimethyl-3-methylene-
CID 543489
(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

Frequently Asked Questions

What is the IUPAC name of (3Z,4R,5S)-4-(bromomethyl)-3-(bromomethylidene)-5-pentyloxolan-2-one?
The IUPAC name of (3Z,4R,5S)-4-(bromomethyl)-3-(bromomethylidene)-5-pentyloxolan-2-one (CID 10065819) is (3Z,4R,5S)-4-(bromomethyl)-3-(bromomethylidene)-5-pentyloxolan-2-one.
What is the SMILES notation for (3Z,4R,5S)-4-(bromomethyl)-3-(bromomethylidene)-5-pentyloxolan-2-one?
The canonical SMILES for (3Z,4R,5S)-4-(bromomethyl)-3-(bromomethylidene)-5-pentyloxolan-2-one is CCCCC[C@@H]1OC(=O)/C(=C\Br)[C@H]1CBr.
What is the InChIKey of (3Z,4R,5S)-4-(bromomethyl)-3-(bromomethylidene)-5-pentyloxolan-2-one?
The InChIKey is HSACAAWTKOHSHM-NHZNNNNFSA-N. The full InChI is InChI=1S/C11H16Br2O2/c1-2-3-4-5-10-8(6-12)9(7-13)11(14)15-10/h7-8,10H,2-6H2,1H3/b9-7-/t8-,10+/m1/s1.
What are the key properties of (3Z,4R,5S)-4-(bromomethyl)-3-(bromomethylidene)-5-pentyloxolan-2-one?
(3Z,4R,5S)-4-(bromomethyl)-3-(bromomethylidene)-5-pentyloxolan-2-one has a molecular weight of 340.06 g/mol, XLogP of 3.78, 5 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-pentyloxolan-2-one is sourced from PubChem (CID 10065819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).