(3E,5R)-3-[(5S)-5-ethyloxolan-2-ylidene]-5-methyloxolane-2,4-dione

C11H14O4 — CID 21151019

IUPAC(3E,5R)-3-[(5S)-5-ethyloxolan-2-ylidene]-5-methyloxolane-2,4-dione
SMILESCC[C@H]1CC/C(=C2\C(=O)O[C@H](C)C2=O)O1
InChIInChI=1S/C11H14O4/c1-3-7-4-5-8(15-7)9-10(12)6(2)14-11(9)13/h6-7H,3-5H2,1-2H3/b9-8+/t6-,7+/m1/s1
InChIKeyAABWXKZJSNWRSH-URPQZBFOSA-N
MW210.23 g/mol
LogP1.34
Rot. Bonds1

About (3E,5R)-3-[(5S)-5-ethyloxolan-2-ylidene]-5-methyloxolane-2,4-dione

(3E,5R)-3-[(5S)-5-ethyloxolan-2-ylidene]-5-methyloxolane-2,4-dione (PubChem CID 21151019) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is (3E,5R)-3-[(5S)-5-ethyloxolan-2-ylidene]-5-methyloxolane-2,4-dione.

Molecular Properties

Compound Name(3E,5R)-3-[(5S)-5-ethyloxolan-2-ylidene]-5-methyloxolane-2,4-dione
PubChem CID21151019
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name(3E,5R)-3-[(5S)-5-ethyloxolan-2-ylidene]-5-methyloxolane-2,4-dione
SMILESCC[C@H]1CC/C(=C2\C(=O)O[C@H](C)C2=O)O1
InChIInChI=1S/C11H14O4/c1-3-7-4-5-8(15-7)9-10(12)6(2)14-11(9)13/h6-7H,3-5H2,1-2H3/b9-8+/t6-,7+/m1/s1
InChIKeyAABWXKZJSNWRSH-URPQZBFOSA-N
XLogP1.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (3E,5R)-3-[(5S)-5-ethyloxolan-2-ylidene]-5-methyloxolane-2,4-dione with MolForge

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Related Compounds

Terrestric acid
CID 3035039
Dihydrocarolic acid
CID 10442289
3-(5-Ethyloxolan-2-ylidene)-5-methyloxolane-2,4-dione
CID 73744855
CID 78299285
CID 78299285
Ethyl 4,5-dihydro-2,5-dimethyl-4-oxo-3-furancarboxylate
CID 12412763
2-[(2S,4Z)-3,5-dioxo-4-(oxolan-2-ylidene)oxolan-2-yl]acetic acid
CID 102117093
Carolic acid
CID 3037497
5-Methylidene-3-(oxolan-2-ylidene)oxolane-2,4-dione
CID 85144687
(3Z)-3-(1-hydroxy-3-oxohexylidene)oxolane-2,4-dione
CID 90670757
(3Z)-3-(1-hydroxyhexylidene)oxolane-2,4-dione
CID 90670766
5-Methyl-3-(oxolan-2-ylidene)oxolane-2,4-dione
CID 169492015
Methyl 2,5-dimethyl-4-oxofuran-3-carboxylate
CID 154353531

Frequently Asked Questions

What is the IUPAC name of (3E,5R)-3-[(5S)-5-ethyloxolan-2-ylidene]-5-methyloxolane-2,4-dione?
The IUPAC name of (3E,5R)-3-[(5S)-5-ethyloxolan-2-ylidene]-5-methyloxolane-2,4-dione (CID 21151019) is (3E,5R)-3-[(5S)-5-ethyloxolan-2-ylidene]-5-methyloxolane-2,4-dione.
What is the SMILES notation for (3E,5R)-3-[(5S)-5-ethyloxolan-2-ylidene]-5-methyloxolane-2,4-dione?
The canonical SMILES for (3E,5R)-3-[(5S)-5-ethyloxolan-2-ylidene]-5-methyloxolane-2,4-dione is CC[C@H]1CC/C(=C2\C(=O)O[C@H](C)C2=O)O1.
What is the InChIKey of (3E,5R)-3-[(5S)-5-ethyloxolan-2-ylidene]-5-methyloxolane-2,4-dione?
The InChIKey is AABWXKZJSNWRSH-URPQZBFOSA-N. The full InChI is InChI=1S/C11H14O4/c1-3-7-4-5-8(15-7)9-10(12)6(2)14-11(9)13/h6-7H,3-5H2,1-2H3/b9-8+/t6-,7+/m1/s1.
What are the key properties of (3E,5R)-3-[(5S)-5-ethyloxolan-2-ylidene]-5-methyloxolane-2,4-dione?
(3E,5R)-3-[(5S)-5-ethyloxolan-2-ylidene]-5-methyloxolane-2,4-dione has a molecular weight of 210.23 g/mol, XLogP of 1.34, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5R)-3-[(5S)-5-ethyloxolan-2-ylidene]-5-methyloxolane-2,4-dione is sourced from PubChem (CID 21151019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).