(3E)-3-[2-[(E)-(2-oxooxolan-3-ylidene)methoxy]ethoxymethylidene]oxolan-2-one

C12H14O6 — CID 90678735

IUPAC(3E)-3-[2-[(E)-(2-oxooxolan-3-ylidene)methoxy]ethoxymethylidene]oxolan-2-one
SMILESO=C1OCC/C1=C\OCCO/C=C1\CCOC1=O
InChIInChI=1S/C12H14O6/c13-11-9(1-3-17-11)7-15-5-6-16-8-10-2-4-18-12(10)14/h7-8H,1-6H2/b9-7+,10-8+
InChIKeyMQTARBWFTKBVBP-FIFLTTCUSA-N
MW254.24 g/mol
LogP0.68
Rot. Bonds5

About (3E)-3-[2-[(E)-(2-oxooxolan-3-ylidene)methoxy]ethoxymethylidene]oxolan-2-one

(3E)-3-[2-[(E)-(2-oxooxolan-3-ylidene)methoxy]ethoxymethylidene]oxolan-2-one (PubChem CID 90678735) has the molecular formula C12H14O6 and a molecular weight of 254.24 g/mol. Its IUPAC name is (3E)-3-[2-[(E)-(2-oxooxolan-3-ylidene)methoxy]ethoxymethylidene]oxolan-2-one.

Molecular Properties

Compound Name(3E)-3-[2-[(E)-(2-oxooxolan-3-ylidene)methoxy]ethoxymethylidene]oxolan-2-one
PubChem CID90678735
Molecular FormulaC12H14O6
Molecular Weight254.24 g/mol
Exact Mass254.08
IUPAC Name(3E)-3-[2-[(E)-(2-oxooxolan-3-ylidene)methoxy]ethoxymethylidene]oxolan-2-one
SMILESO=C1OCC/C1=C\OCCO/C=C1\CCOC1=O
InChIInChI=1S/C12H14O6/c13-11-9(1-3-17-11)7-15-5-6-16-8-10-2-4-18-12(10)14/h7-8H,1-6H2/b9-7+,10-8+
InChIKeyMQTARBWFTKBVBP-FIFLTTCUSA-N
XLogP0.68
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[2-[(E)-(2-oxooxolan-3-ylidene)methoxy]ethoxymethylidene]oxolan-2-one?
The IUPAC name of (3E)-3-[2-[(E)-(2-oxooxolan-3-ylidene)methoxy]ethoxymethylidene]oxolan-2-one (CID 90678735) is (3E)-3-[2-[(E)-(2-oxooxolan-3-ylidene)methoxy]ethoxymethylidene]oxolan-2-one.
What is the SMILES notation for (3E)-3-[2-[(E)-(2-oxooxolan-3-ylidene)methoxy]ethoxymethylidene]oxolan-2-one?
The canonical SMILES for (3E)-3-[2-[(E)-(2-oxooxolan-3-ylidene)methoxy]ethoxymethylidene]oxolan-2-one is O=C1OCC/C1=C\OCCO/C=C1\CCOC1=O.
What is the InChIKey of (3E)-3-[2-[(E)-(2-oxooxolan-3-ylidene)methoxy]ethoxymethylidene]oxolan-2-one?
The InChIKey is MQTARBWFTKBVBP-FIFLTTCUSA-N. The full InChI is InChI=1S/C12H14O6/c13-11-9(1-3-17-11)7-15-5-6-16-8-10-2-4-18-12(10)14/h7-8H,1-6H2/b9-7+,10-8+.
What are the key properties of (3E)-3-[2-[(E)-(2-oxooxolan-3-ylidene)methoxy]ethoxymethylidene]oxolan-2-one?
(3E)-3-[2-[(E)-(2-oxooxolan-3-ylidene)methoxy]ethoxymethylidene]oxolan-2-one has a molecular weight of 254.24 g/mol, XLogP of 0.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[2-[(E)-(2-oxooxolan-3-ylidene)methoxy]ethoxymethylidene]oxolan-2-one is sourced from PubChem (CID 90678735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).