(3Z)-4-[1-bromo-2-(2,3-dibromopropoxy)ethyl]-3-(1-bromoethylidene)oxolan-2-one

C11H14Br4O3 — CID 11756205

IUPAC(3Z)-4-[1-bromo-2-(2,3-dibromopropoxy)ethyl]-3-(1-bromoethylidene)oxolan-2-one
SMILESC/C(Br)=C1/C(=O)OCC1C(Br)COCC(Br)CBr
InChIInChI=1S/C11H14Br4O3/c1-6(13)10-8(4-18-11(10)16)9(15)5-17-3-7(14)2-12/h7-9H,2-5H2,1H3/b10-6-
InChIKeyBWFHMGQDBBPPGC-POHAHGRESA-N
MW513.85 g/mol
LogP3.77
Rot. Bonds6

About (3Z)-4-[1-bromo-2-(2,3-dibromopropoxy)ethyl]-3-(1-bromoethylidene)oxolan-2-one

(3Z)-4-[1-bromo-2-(2,3-dibromopropoxy)ethyl]-3-(1-bromoethylidene)oxolan-2-one (PubChem CID 11756205) has the molecular formula C11H14Br4O3 and a molecular weight of 513.85 g/mol. Its IUPAC name is (3Z)-4-[1-bromo-2-(2,3-dibromopropoxy)ethyl]-3-(1-bromoethylidene)oxolan-2-one.

Molecular Properties

Compound Name(3Z)-4-[1-bromo-2-(2,3-dibromopropoxy)ethyl]-3-(1-bromoethylidene)oxolan-2-one
PubChem CID11756205
Molecular FormulaC11H14Br4O3
Molecular Weight513.85 g/mol
Exact Mass509.77
IUPAC Name(3Z)-4-[1-bromo-2-(2,3-dibromopropoxy)ethyl]-3-(1-bromoethylidene)oxolan-2-one
SMILESC/C(Br)=C1/C(=O)OCC1C(Br)COCC(Br)CBr
InChIInChI=1S/C11H14Br4O3/c1-6(13)10-8(4-18-11(10)16)9(15)5-17-3-7(14)2-12/h7-9H,2-5H2,1H3/b10-6-
InChIKeyBWFHMGQDBBPPGC-POHAHGRESA-N
XLogP3.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.85
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2-[(4Z)-4-(1-bromoethylidene)-5-oxooxolan-3-yl]acetaldehyde
CID 11020786
(3Z)-4-(bromomethyl)-3-(1-bromopentylidene)oxolan-2-one
CID 10471598
(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-bromobutylidene)-4-(bromomethyl)oxolan-2-one
CID 10335660
(3Z)-3-(1-bromoethylidene)-4-(1-bromo-2-prop-2-enoxyethyl)oxolan-2-one
CID 10360746
(3E,4R,5R)-4-(bromomethyl)-3-(1-bromopentylidene)-5-methyloxolan-2-one
CID 10449891

Frequently Asked Questions

What is the IUPAC name of (3Z)-4-[1-bromo-2-(2,3-dibromopropoxy)ethyl]-3-(1-bromoethylidene)oxolan-2-one?
The IUPAC name of (3Z)-4-[1-bromo-2-(2,3-dibromopropoxy)ethyl]-3-(1-bromoethylidene)oxolan-2-one (CID 11756205) is (3Z)-4-[1-bromo-2-(2,3-dibromopropoxy)ethyl]-3-(1-bromoethylidene)oxolan-2-one.
What is the SMILES notation for (3Z)-4-[1-bromo-2-(2,3-dibromopropoxy)ethyl]-3-(1-bromoethylidene)oxolan-2-one?
The canonical SMILES for (3Z)-4-[1-bromo-2-(2,3-dibromopropoxy)ethyl]-3-(1-bromoethylidene)oxolan-2-one is C/C(Br)=C1/C(=O)OCC1C(Br)COCC(Br)CBr.
What is the InChIKey of (3Z)-4-[1-bromo-2-(2,3-dibromopropoxy)ethyl]-3-(1-bromoethylidene)oxolan-2-one?
The InChIKey is BWFHMGQDBBPPGC-POHAHGRESA-N. The full InChI is InChI=1S/C11H14Br4O3/c1-6(13)10-8(4-18-11(10)16)9(15)5-17-3-7(14)2-12/h7-9H,2-5H2,1H3/b10-6-.
What are the key properties of (3Z)-4-[1-bromo-2-(2,3-dibromopropoxy)ethyl]-3-(1-bromoethylidene)oxolan-2-one?
(3Z)-4-[1-bromo-2-(2,3-dibromopropoxy)ethyl]-3-(1-bromoethylidene)oxolan-2-one has a molecular weight of 513.85 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-4-[1-bromo-2-(2,3-dibromopropoxy)ethyl]-3-(1-bromoethylidene)oxolan-2-one is sourced from PubChem (CID 11756205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).