2-[(4E)-4-(1-chloroethylidene)-5-oxooxolan-3-yl]acetaldehyde

C8H9ClO3 — CID 101165950

IUPAC2-[(4E)-4-(1-chloroethylidene)-5-oxooxolan-3-yl]acetaldehyde
SMILESC/C(Cl)=C1\C(=O)OCC1CC=O
InChIInChI=1S/C8H9ClO3/c1-5(9)7-6(2-3-10)4-12-8(7)11/h3,6H,2,4H2,1H3/b7-5+
InChIKeyXRCUIMWFGDIUFQ-FNORWQNLSA-N
MW188.61 g/mol
LogP1.26
Rot. Bonds2

About 2-[(4E)-4-(1-chloroethylidene)-5-oxooxolan-3-yl]acetaldehyde

2-[(4E)-4-(1-chloroethylidene)-5-oxooxolan-3-yl]acetaldehyde (PubChem CID 101165950) has the molecular formula C8H9ClO3 and a molecular weight of 188.61 g/mol. Its IUPAC name is 2-[(4E)-4-(1-chloroethylidene)-5-oxooxolan-3-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(4E)-4-(1-chloroethylidene)-5-oxooxolan-3-yl]acetaldehyde
PubChem CID101165950
Molecular FormulaC8H9ClO3
Molecular Weight188.61 g/mol
Exact Mass188.02
IUPAC Name2-[(4E)-4-(1-chloroethylidene)-5-oxooxolan-3-yl]acetaldehyde
SMILESC/C(Cl)=C1\C(=O)OCC1CC=O
InChIInChI=1S/C8H9ClO3/c1-5(9)7-6(2-3-10)4-12-8(7)11/h3,6H,2,4H2,1H3/b7-5+
InChIKeyXRCUIMWFGDIUFQ-FNORWQNLSA-N
XLogP1.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.61
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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
(4R)-3-Ethylidene-4-(2-oxoethyl)tetrahydrofuran-2-one
CID 10080588
2-[(4Z)-4-(1-chloroethylidene)-5-oxooxolan-3-yl]acetaldehyde
CID 15811727
[(1Z)-1-[2-oxo-4-(2-oxoethyl)oxolan-3-ylidene]ethyl] acetate
CID 138982628
2-[(3S,4E)-4-ethylidene-5-oxooxolan-3-yl]acetaldehyde
CID 10397025
[(4E)-4-(1-chloroethylidene)-5-oxotetrahydro-3-furanyl]acetic acid
CID 11063561
2-[(4Z)-4-(1-chloroethylidene)-5-oxooxolan-3-yl]acetic acid
CID 11830554
2-[(2S,3R,4Z)-4-ethylidene-2-methyl-5-oxooxolan-3-yl]acetaldehyde
CID 12187702
(3Z)-3-(1-chlorohexylidene)-4-ethyloxolan-2-one
CID 24824157
2-[4-(1-Chloroethylidene)-5-oxooxolan-3-yl]acetic acid
CID 57367992
(3Z)-3-(1-chloroethylidene)-4-ethyloxolan-2-one
CID 101840513
2-[(3S,4Z)-4-ethylidene-5-oxooxolan-3-yl]acetaldehyde
CID 102379210

Frequently Asked Questions

What is the IUPAC name of 2-[(4E)-4-(1-chloroethylidene)-5-oxooxolan-3-yl]acetaldehyde?
The IUPAC name of 2-[(4E)-4-(1-chloroethylidene)-5-oxooxolan-3-yl]acetaldehyde (CID 101165950) is 2-[(4E)-4-(1-chloroethylidene)-5-oxooxolan-3-yl]acetaldehyde.
What is the SMILES notation for 2-[(4E)-4-(1-chloroethylidene)-5-oxooxolan-3-yl]acetaldehyde?
The canonical SMILES for 2-[(4E)-4-(1-chloroethylidene)-5-oxooxolan-3-yl]acetaldehyde is C/C(Cl)=C1\C(=O)OCC1CC=O.
What is the InChIKey of 2-[(4E)-4-(1-chloroethylidene)-5-oxooxolan-3-yl]acetaldehyde?
The InChIKey is XRCUIMWFGDIUFQ-FNORWQNLSA-N. The full InChI is InChI=1S/C8H9ClO3/c1-5(9)7-6(2-3-10)4-12-8(7)11/h3,6H,2,4H2,1H3/b7-5+.
What are the key properties of 2-[(4E)-4-(1-chloroethylidene)-5-oxooxolan-3-yl]acetaldehyde?
2-[(4E)-4-(1-chloroethylidene)-5-oxooxolan-3-yl]acetaldehyde has a molecular weight of 188.61 g/mol, XLogP of 1.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4E)-4-(1-chloroethylidene)-5-oxooxolan-3-yl]acetaldehyde is sourced from PubChem (CID 101165950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).