(3E,4R,5R)-4-(bromomethyl)-3-(1-bromopentylidene)-5-methyloxolan-2-one

C11H16Br2O2 — CID 10449891

IUPAC(3E,4R,5R)-4-(bromomethyl)-3-(1-bromopentylidene)-5-methyloxolan-2-one
SMILESCCCC/C(Br)=C1\C(=O)O[C@H](C)[C@@H]1CBr
InChIInChI=1S/C11H16Br2O2/c1-3-4-5-9(13)10-8(6-12)7(2)15-11(10)14/h7-8H,3-6H2,1-2H3/b10-9+/t7-,8+/m1/s1
InChIKeyOXZJZNBYVCSCBH-CRZLOUGTSA-N
MW340.06 g/mol
LogP3.78
Rot. Bonds4

About (3E,4R,5R)-4-(bromomethyl)-3-(1-bromopentylidene)-5-methyloxolan-2-one

(3E,4R,5R)-4-(bromomethyl)-3-(1-bromopentylidene)-5-methyloxolan-2-one (PubChem CID 10449891) has the molecular formula C11H16Br2O2 and a molecular weight of 340.06 g/mol. Its IUPAC name is (3E,4R,5R)-4-(bromomethyl)-3-(1-bromopentylidene)-5-methyloxolan-2-one.

Molecular Properties

Compound Name(3E,4R,5R)-4-(bromomethyl)-3-(1-bromopentylidene)-5-methyloxolan-2-one
PubChem CID10449891
Molecular FormulaC11H16Br2O2
Molecular Weight340.06 g/mol
Exact Mass337.95
IUPAC Name(3E,4R,5R)-4-(bromomethyl)-3-(1-bromopentylidene)-5-methyloxolan-2-one
SMILESCCCC/C(Br)=C1\C(=O)O[C@H](C)[C@@H]1CBr
InChIInChI=1S/C11H16Br2O2/c1-3-4-5-9(13)10-8(6-12)7(2)15-11(10)14/h7-8H,3-6H2,1-2H3/b10-9+/t7-,8+/m1/s1
InChIKeyOXZJZNBYVCSCBH-CRZLOUGTSA-N
XLogP3.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-[(Z)-1-bromo-2-methylbut-1-enyl]oxolan-2-one
CID 10944337
5-(1-Bromo-2-methylprop-1-enyl)oxolan-2-one
CID 12748180
(3Z)-4-(bromomethyl)-3-(1-bromononylidene)oxolan-2-one
CID 10385208
(3Z)-4-(bromomethyl)-3-(1-bromo-6-methylheptylidene)oxolan-2-one
CID 10406689
(3E)-3-(1-bromoethylidene)-4-(bromomethyl)oxolan-2-one
CID 10423977
(3Z)-4-(bromomethyl)-3-(1-bromopentylidene)oxolan-2-one
CID 10471598
(3Z)-4-[1-bromo-2-(2,3-dibromopropoxy)ethyl]-3-(1-bromoethylidene)oxolan-2-one
CID 11756205
(3E,4R,5R)-3-(1-bromoethylidene)-4-(bromomethyl)-5-methyloxolan-2-one
CID 9994812
(3E)-4-(bromomethyl)-3-(1-bromopentylidene)oxolan-2-one
CID 9996455
(3Z)-3-(1-bromoethylidene)-4-(bromomethyl)oxolan-2-one
CID 10016705
(3E,4R,5R)-3-(1-bromoethylidene)-4-(bromomethyl)-5-butyloxolan-2-one
CID 10246603
(3Z)-3-(1-bromobutylidene)-4-(bromomethyl)oxolan-2-one
CID 10335660

Frequently Asked Questions

What is the IUPAC name of (3E,4R,5R)-4-(bromomethyl)-3-(1-bromopentylidene)-5-methyloxolan-2-one?
The IUPAC name of (3E,4R,5R)-4-(bromomethyl)-3-(1-bromopentylidene)-5-methyloxolan-2-one (CID 10449891) is (3E,4R,5R)-4-(bromomethyl)-3-(1-bromopentylidene)-5-methyloxolan-2-one.
What is the SMILES notation for (3E,4R,5R)-4-(bromomethyl)-3-(1-bromopentylidene)-5-methyloxolan-2-one?
The canonical SMILES for (3E,4R,5R)-4-(bromomethyl)-3-(1-bromopentylidene)-5-methyloxolan-2-one is CCCC/C(Br)=C1\C(=O)O[C@H](C)[C@@H]1CBr.
What is the InChIKey of (3E,4R,5R)-4-(bromomethyl)-3-(1-bromopentylidene)-5-methyloxolan-2-one?
The InChIKey is OXZJZNBYVCSCBH-CRZLOUGTSA-N. The full InChI is InChI=1S/C11H16Br2O2/c1-3-4-5-9(13)10-8(6-12)7(2)15-11(10)14/h7-8H,3-6H2,1-2H3/b10-9+/t7-,8+/m1/s1.
What are the key properties of (3E,4R,5R)-4-(bromomethyl)-3-(1-bromopentylidene)-5-methyloxolan-2-one?
(3E,4R,5R)-4-(bromomethyl)-3-(1-bromopentylidene)-5-methyloxolan-2-one has a molecular weight of 340.06 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4R,5R)-4-(bromomethyl)-3-(1-bromopentylidene)-5-methyloxolan-2-one is sourced from PubChem (CID 10449891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).