2-[4-(1-chloroethylidene)-5-oxooxolan-3-yl]acetic acid

C8H9ClO4 — CID 57367992

IUPAC2-[4-(1-chloroethylidene)-5-oxooxolan-3-yl]acetic acid
SMILESCC(Cl)=C1C(=O)OCC1CC(=O)O
InChIInChI=1S/C8H9ClO4/c1-4(9)7-5(2-6(10)11)3-13-8(7)12/h5H,2-3H2,1H3,(H,10,11)
InChIKeyVKESNOFGELLEHD-UHFFFAOYSA-N
MW204.61 g/mol
LogP1.15
Rot. Bonds2

About 2-[4-(1-chloroethylidene)-5-oxooxolan-3-yl]acetic acid

2-[4-(1-chloroethylidene)-5-oxooxolan-3-yl]acetic acid (PubChem CID 57367992) has the molecular formula C8H9ClO4 and a molecular weight of 204.61 g/mol. Its IUPAC name is 2-[4-(1-chloroethylidene)-5-oxooxolan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(1-chloroethylidene)-5-oxooxolan-3-yl]acetic acid
PubChem CID57367992
Molecular FormulaC8H9ClO4
Molecular Weight204.61 g/mol
Exact Mass204.02
IUPAC Name2-[4-(1-chloroethylidene)-5-oxooxolan-3-yl]acetic acid
SMILESCC(Cl)=C1C(=O)OCC1CC(=O)O
InChIInChI=1S/C8H9ClO4/c1-4(9)7-5(2-6(10)11)3-13-8(7)12/h5H,2-3H2,1H3,(H,10,11)
InChIKeyVKESNOFGELLEHD-UHFFFAOYSA-N
XLogP1.15
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.61
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4Z)-4-(1-chloroethylidene)-5-oxooxolan-3-yl]acetaldehyde
CID 15811727
[(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-[(4E)-4-(1-chloroethylidene)-5-oxooxolan-3-yl]acetaldehyde
CID 101165950
(3Z)-3-(1-chloroethylidene)-4-ethyloxolan-2-one
CID 101840513
2-[(2S,3R,4Z)-4-ethylidene-2-methyl-5-oxooxolan-3-yl]acetic acid
CID 133671159
2-[(4Z)-4-ethylidene-2-methyl-5-oxooxolan-3-yl]acetic acid
CID 133679932

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-chloroethylidene)-5-oxooxolan-3-yl]acetic acid?
The IUPAC name of 2-[4-(1-chloroethylidene)-5-oxooxolan-3-yl]acetic acid (CID 57367992) is 2-[4-(1-chloroethylidene)-5-oxooxolan-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(1-chloroethylidene)-5-oxooxolan-3-yl]acetic acid?
The canonical SMILES for 2-[4-(1-chloroethylidene)-5-oxooxolan-3-yl]acetic acid is CC(Cl)=C1C(=O)OCC1CC(=O)O.
What is the InChIKey of 2-[4-(1-chloroethylidene)-5-oxooxolan-3-yl]acetic acid?
The InChIKey is VKESNOFGELLEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClO4/c1-4(9)7-5(2-6(10)11)3-13-8(7)12/h5H,2-3H2,1H3,(H,10,11).
What are the key properties of 2-[4-(1-chloroethylidene)-5-oxooxolan-3-yl]acetic acid?
2-[4-(1-chloroethylidene)-5-oxooxolan-3-yl]acetic acid has a molecular weight of 204.61 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-chloroethylidene)-5-oxooxolan-3-yl]acetic acid is sourced from PubChem (CID 57367992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).