(3E)-3-[4-[(E)-(2-oxooxolan-3-ylidene)methoxy]butoxymethylidene]oxolan-2-one

C14H18O6 — CID 90678736

IUPAC(3E)-3-[4-[(E)-(2-oxooxolan-3-ylidene)methoxy]butoxymethylidene]oxolan-2-one
SMILESO=C1OCC/C1=C\OCCCCO/C=C1\CCOC1=O
InChIInChI=1S/C14H18O6/c15-13-11(3-7-19-13)9-17-5-1-2-6-18-10-12-4-8-20-14(12)16/h9-10H,1-8H2/b11-9+,12-10+
InChIKeyZARSFKPSGKBKIB-WGDLNXRISA-N
MW282.29 g/mol
LogP1.46
Rot. Bonds7

About (3E)-3-[4-[(E)-(2-oxooxolan-3-ylidene)methoxy]butoxymethylidene]oxolan-2-one

(3E)-3-[4-[(E)-(2-oxooxolan-3-ylidene)methoxy]butoxymethylidene]oxolan-2-one (PubChem CID 90678736) has the molecular formula C14H18O6 and a molecular weight of 282.29 g/mol. Its IUPAC name is (3E)-3-[4-[(E)-(2-oxooxolan-3-ylidene)methoxy]butoxymethylidene]oxolan-2-one.

Molecular Properties

Compound Name(3E)-3-[4-[(E)-(2-oxooxolan-3-ylidene)methoxy]butoxymethylidene]oxolan-2-one
PubChem CID90678736
Molecular FormulaC14H18O6
Molecular Weight282.29 g/mol
Exact Mass282.11
IUPAC Name(3E)-3-[4-[(E)-(2-oxooxolan-3-ylidene)methoxy]butoxymethylidene]oxolan-2-one
SMILESO=C1OCC/C1=C\OCCCCO/C=C1\CCOC1=O
InChIInChI=1S/C14H18O6/c15-13-11(3-7-19-13)9-17-5-1-2-6-18-10-12-4-8-20-14(12)16/h9-10H,1-8H2/b11-9+,12-10+
InChIKeyZARSFKPSGKBKIB-WGDLNXRISA-N
XLogP1.46
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 51.46
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-[4-[(E)-(2-oxooxolan-3-ylidene)methoxy]butoxymethylidene]oxolan-2-one?
The IUPAC name of (3E)-3-[4-[(E)-(2-oxooxolan-3-ylidene)methoxy]butoxymethylidene]oxolan-2-one (CID 90678736) is (3E)-3-[4-[(E)-(2-oxooxolan-3-ylidene)methoxy]butoxymethylidene]oxolan-2-one.
What is the SMILES notation for (3E)-3-[4-[(E)-(2-oxooxolan-3-ylidene)methoxy]butoxymethylidene]oxolan-2-one?
The canonical SMILES for (3E)-3-[4-[(E)-(2-oxooxolan-3-ylidene)methoxy]butoxymethylidene]oxolan-2-one is O=C1OCC/C1=C\OCCCCO/C=C1\CCOC1=O.
What is the InChIKey of (3E)-3-[4-[(E)-(2-oxooxolan-3-ylidene)methoxy]butoxymethylidene]oxolan-2-one?
The InChIKey is ZARSFKPSGKBKIB-WGDLNXRISA-N. The full InChI is InChI=1S/C14H18O6/c15-13-11(3-7-19-13)9-17-5-1-2-6-18-10-12-4-8-20-14(12)16/h9-10H,1-8H2/b11-9+,12-10+.
What are the key properties of (3E)-3-[4-[(E)-(2-oxooxolan-3-ylidene)methoxy]butoxymethylidene]oxolan-2-one?
(3E)-3-[4-[(E)-(2-oxooxolan-3-ylidene)methoxy]butoxymethylidene]oxolan-2-one has a molecular weight of 282.29 g/mol, XLogP of 1.46, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[4-[(E)-(2-oxooxolan-3-ylidene)methoxy]butoxymethylidene]oxolan-2-one is sourced from PubChem (CID 90678736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).