ethyl (2E)-2-[(4S)-4-methoxyoxolan-2-ylidene]acetate

C9H14O4 — CID 101144101

IUPACethyl (2E)-2-[(4S)-4-methoxyoxolan-2-ylidene]acetate
SMILESCCOC(=O)/C=C1\C[C@H](OC)CO1
InChIInChI=1S/C9H14O4/c1-3-12-9(10)5-7-4-8(11-2)6-13-7/h5,8H,3-4,6H2,1-2H3/b7-5+/t8-/m0/s1
InChIKeyAPGYABYJPZWNGZ-IVGLGHLBSA-N
MW186.21 g/mol
LogP0.87
Rot. Bonds3

About ethyl (2E)-2-[(4S)-4-methoxyoxolan-2-ylidene]acetate

ethyl (2E)-2-[(4S)-4-methoxyoxolan-2-ylidene]acetate (PubChem CID 101144101) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is ethyl (2E)-2-[(4S)-4-methoxyoxolan-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-[(4S)-4-methoxyoxolan-2-ylidene]acetate
PubChem CID101144101
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Nameethyl (2E)-2-[(4S)-4-methoxyoxolan-2-ylidene]acetate
SMILESCCOC(=O)/C=C1\C[C@H](OC)CO1
InChIInChI=1S/C9H14O4/c1-3-12-9(10)5-7-4-8(11-2)6-13-7/h5,8H,3-4,6H2,1-2H3/b7-5+/t8-/m0/s1
InChIKeyAPGYABYJPZWNGZ-IVGLGHLBSA-N
XLogP0.87
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (2E)-2-[(4S)-4-methoxyoxolan-2-ylidene]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5,6-Dihydro-4-methoxy-6-methyl-2H-pyran-2-one
CID 229844
methyl (2E)-2-(5-methyloxolan-2-ylidene)acetate
CID 5387115
ethyl (2Z)-2-fluoro-2-(4-methoxyoxolan-2-ylidene)acetate
CID 135010848
Ethyl E-(dihydrofuran-2-ylidene)acetate
CID 11084120
methyl (2E)-2-[(3S,4S)-4-methoxy-3-methyloxolan-2-ylidene]acetate
CID 11286887
ethyl (2E)-2-(5-ethenyloxolan-2-ylidene)acetate
CID 12101794
2-Ethyl-4-methoxy-2,3-dihydropyran-6-one
CID 12213829
3-ethoxy-2-methyl-2H-furan-5-one
CID 12427224
Methyl E-(dihydrofuran-2-ylidene)acetate
CID 12999931
methyl 2-(3-methoxy-5-oxo-2H-furan-2-yl)acetate
CID 15263494
(2S)-3-but-3-en-2-yloxy-2-methyl-2H-furan-5-one
CID 134972768
tert-butyl (2E)-2-[(4S)-4-hydroxyoxolan-2-ylidene]acetate
CID 11458303

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[(4S)-4-methoxyoxolan-2-ylidene]acetate?
The IUPAC name of ethyl (2E)-2-[(4S)-4-methoxyoxolan-2-ylidene]acetate (CID 101144101) is ethyl (2E)-2-[(4S)-4-methoxyoxolan-2-ylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-[(4S)-4-methoxyoxolan-2-ylidene]acetate?
The canonical SMILES for ethyl (2E)-2-[(4S)-4-methoxyoxolan-2-ylidene]acetate is CCOC(=O)/C=C1\C[C@H](OC)CO1.
What is the InChIKey of ethyl (2E)-2-[(4S)-4-methoxyoxolan-2-ylidene]acetate?
The InChIKey is APGYABYJPZWNGZ-IVGLGHLBSA-N. The full InChI is InChI=1S/C9H14O4/c1-3-12-9(10)5-7-4-8(11-2)6-13-7/h5,8H,3-4,6H2,1-2H3/b7-5+/t8-/m0/s1.
What are the key properties of ethyl (2E)-2-[(4S)-4-methoxyoxolan-2-ylidene]acetate?
ethyl (2E)-2-[(4S)-4-methoxyoxolan-2-ylidene]acetate has a molecular weight of 186.21 g/mol, XLogP of 0.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[(4S)-4-methoxyoxolan-2-ylidene]acetate is sourced from PubChem (CID 101144101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).