(3Z)-3-(1-bromoethylidene)-4-(1-bromo-2-prop-2-enoxyethyl)oxolan-2-one

C11H14Br2O3 — CID 10360746

IUPAC(3Z)-3-(1-bromoethylidene)-4-(1-bromo-2-prop-2-enoxyethyl)oxolan-2-one
SMILESC=CCOCC(Br)C1COC(=O)/C1=C(/C)Br
InChIInChI=1S/C11H14Br2O3/c1-3-4-15-6-9(13)8-5-16-11(14)10(8)7(2)12/h3,8-9H,1,4-6H2,2H3/b10-7-
InChIKeyOUJHZDBMCCXSGU-YFHOEESVSA-N
MW354.04 g/mol
LogP2.79
Rot. Bonds5

About (3Z)-3-(1-bromoethylidene)-4-(1-bromo-2-prop-2-enoxyethyl)oxolan-2-one

(3Z)-3-(1-bromoethylidene)-4-(1-bromo-2-prop-2-enoxyethyl)oxolan-2-one (PubChem CID 10360746) has the molecular formula C11H14Br2O3 and a molecular weight of 354.04 g/mol. Its IUPAC name is (3Z)-3-(1-bromoethylidene)-4-(1-bromo-2-prop-2-enoxyethyl)oxolan-2-one.

Molecular Properties

Compound Name(3Z)-3-(1-bromoethylidene)-4-(1-bromo-2-prop-2-enoxyethyl)oxolan-2-one
PubChem CID10360746
Molecular FormulaC11H14Br2O3
Molecular Weight354.04 g/mol
Exact Mass351.93
IUPAC Name(3Z)-3-(1-bromoethylidene)-4-(1-bromo-2-prop-2-enoxyethyl)oxolan-2-one
SMILESC=CCOCC(Br)C1COC(=O)/C1=C(/C)Br
InChIInChI=1S/C11H14Br2O3/c1-3-4-15-6-9(13)8-5-16-11(14)10(8)7(2)12/h3,8-9H,1,4-6H2,2H3/b10-7-
InChIKeyOUJHZDBMCCXSGU-YFHOEESVSA-N
XLogP2.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.04
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(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
(4R)-4-[(E)-4-bromo-3-methylbut-2-enyl]-3-methylideneoxolan-2-one
CID 56649935

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(1-bromoethylidene)-4-(1-bromo-2-prop-2-enoxyethyl)oxolan-2-one?
The IUPAC name of (3Z)-3-(1-bromoethylidene)-4-(1-bromo-2-prop-2-enoxyethyl)oxolan-2-one (CID 10360746) is (3Z)-3-(1-bromoethylidene)-4-(1-bromo-2-prop-2-enoxyethyl)oxolan-2-one.
What is the SMILES notation for (3Z)-3-(1-bromoethylidene)-4-(1-bromo-2-prop-2-enoxyethyl)oxolan-2-one?
The canonical SMILES for (3Z)-3-(1-bromoethylidene)-4-(1-bromo-2-prop-2-enoxyethyl)oxolan-2-one is C=CCOCC(Br)C1COC(=O)/C1=C(/C)Br.
What is the InChIKey of (3Z)-3-(1-bromoethylidene)-4-(1-bromo-2-prop-2-enoxyethyl)oxolan-2-one?
The InChIKey is OUJHZDBMCCXSGU-YFHOEESVSA-N. The full InChI is InChI=1S/C11H14Br2O3/c1-3-4-15-6-9(13)8-5-16-11(14)10(8)7(2)12/h3,8-9H,1,4-6H2,2H3/b10-7-.
What are the key properties of (3Z)-3-(1-bromoethylidene)-4-(1-bromo-2-prop-2-enoxyethyl)oxolan-2-one?
(3Z)-3-(1-bromoethylidene)-4-(1-bromo-2-prop-2-enoxyethyl)oxolan-2-one has a molecular weight of 354.04 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(1-bromoethylidene)-4-(1-bromo-2-prop-2-enoxyethyl)oxolan-2-one is sourced from PubChem (CID 10360746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).