[(E)-2-[(3R,4Z)-4-ethylidene-5-oxooxolan-3-yl]ethenyl] acetate

C10H12O4 — CID 102379200

IUPAC[(E)-2-[(3R,4Z)-4-ethylidene-5-oxooxolan-3-yl]ethenyl] acetate
SMILESC/C=C1\C(=O)OC[C@@H]1/C=C/OC(C)=O
InChIInChI=1S/C10H12O4/c1-3-9-8(6-14-10(9)12)4-5-13-7(2)11/h3-5,8H,6H2,1-2H3/b5-4+,9-3-/t8-/m0/s1
InChIKeyREHXWXPUFASPKY-PLUMHSFMSA-N
MW196.20 g/mol
LogP1.18
Rot. Bonds2

About [(E)-2-[(3R,4Z)-4-ethylidene-5-oxooxolan-3-yl]ethenyl] acetate

[(E)-2-[(3R,4Z)-4-ethylidene-5-oxooxolan-3-yl]ethenyl] acetate (PubChem CID 102379200) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is [(E)-2-[(3R,4Z)-4-ethylidene-5-oxooxolan-3-yl]ethenyl] acetate.

Molecular Properties

Compound Name[(E)-2-[(3R,4Z)-4-ethylidene-5-oxooxolan-3-yl]ethenyl] acetate
PubChem CID102379200
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name[(E)-2-[(3R,4Z)-4-ethylidene-5-oxooxolan-3-yl]ethenyl] acetate
SMILESC/C=C1\C(=O)OC[C@@H]1/C=C/OC(C)=O
InChIInChI=1S/C10H12O4/c1-3-9-8(6-14-10(9)12)4-5-13-7(2)11/h3-5,8H,6H2,1-2H3/b5-4+,9-3-/t8-/m0/s1
InChIKeyREHXWXPUFASPKY-PLUMHSFMSA-N
XLogP1.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Methyl (7E)-7-(2E)-2-buten-1-ylidene-1,7-dihydro-1-oxocyclopenta(c)pyran-4-carboxylate
CID 5281541
5-methyl-5-[(E)-(2-oxooxolan-3-ylidene)methoxy]furan-2-one
CID 6256255
Methyl 7-but-2-enylidene-1-oxocyclopenta[c]pyran-4-carboxylate
CID 72306
(3E)-3-ethylidenedihydrofuran-2(3H)-one
CID 642784
Vibralactone R
CID 132566489
3-(4-Methylpent-3-enylidene)oxolan-2-one
CID 85762279
(3E)-3-(4-methylpent-3-enylidene)oxolan-2-one
CID 101410410
Vibralactone M
CID 139584560
(3Z)-3-ethylidene-tetrahydro-furan-2-one
CID 10011866
Tetrahydrofuran-3-acrylic acid methyl ester
CID 81605237
(3Z)-3-(1-bromoethylidene)-4-ethenyloxolan-2-one
CID 15074853
(3E)-3-propylidene-tetrahydro-furan-2-one
CID 5325630

Frequently Asked Questions

What is the IUPAC name of [(E)-2-[(3R,4Z)-4-ethylidene-5-oxooxolan-3-yl]ethenyl] acetate?
The IUPAC name of [(E)-2-[(3R,4Z)-4-ethylidene-5-oxooxolan-3-yl]ethenyl] acetate (CID 102379200) is [(E)-2-[(3R,4Z)-4-ethylidene-5-oxooxolan-3-yl]ethenyl] acetate.
What is the SMILES notation for [(E)-2-[(3R,4Z)-4-ethylidene-5-oxooxolan-3-yl]ethenyl] acetate?
The canonical SMILES for [(E)-2-[(3R,4Z)-4-ethylidene-5-oxooxolan-3-yl]ethenyl] acetate is C/C=C1\C(=O)OC[C@@H]1/C=C/OC(C)=O.
What is the InChIKey of [(E)-2-[(3R,4Z)-4-ethylidene-5-oxooxolan-3-yl]ethenyl] acetate?
The InChIKey is REHXWXPUFASPKY-PLUMHSFMSA-N. The full InChI is InChI=1S/C10H12O4/c1-3-9-8(6-14-10(9)12)4-5-13-7(2)11/h3-5,8H,6H2,1-2H3/b5-4+,9-3-/t8-/m0/s1.
What are the key properties of [(E)-2-[(3R,4Z)-4-ethylidene-5-oxooxolan-3-yl]ethenyl] acetate?
[(E)-2-[(3R,4Z)-4-ethylidene-5-oxooxolan-3-yl]ethenyl] acetate has a molecular weight of 196.20 g/mol, XLogP of 1.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-[(3R,4Z)-4-ethylidene-5-oxooxolan-3-yl]ethenyl] acetate is sourced from PubChem (CID 102379200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).