(2E)-2-[(2E,3Z)-3-[(E)-but-2-enylidene]-2-(fluoromethylidene)oxepan-4-ylidene]acetaldehyde

C13H15FO2 — CID 143930136

IUPAC(2E)-2-[(2E,3Z)-3-[(E)-but-2-enylidene]-2-(fluoromethylidene)oxepan-4-ylidene]acetaldehyde
SMILESC/C=C/C=C1/C(=C/C=O)/CCCO/C1=C/F
InChIInChI=1S/C13H15FO2/c1-2-3-6-12-11(7-8-15)5-4-9-16-13(12)10-14/h2-3,6-8,10H,4-5,9H2,1H3/b3-2+,11-7+,12-6-,13-10+
InChIKeyFGRASHHGEOJNBX-WZYFQKKUSA-N
MW222.26 g/mol
LogP3.24
Rot. Bonds2

About (2E)-2-[(2E,3Z)-3-[(E)-but-2-enylidene]-2-(fluoromethylidene)oxepan-4-ylidene]acetaldehyde

(2E)-2-[(2E,3Z)-3-[(E)-but-2-enylidene]-2-(fluoromethylidene)oxepan-4-ylidene]acetaldehyde (PubChem CID 143930136) has the molecular formula C13H15FO2 and a molecular weight of 222.26 g/mol. Its IUPAC name is (2E)-2-[(2E,3Z)-3-[(E)-but-2-enylidene]-2-(fluoromethylidene)oxepan-4-ylidene]acetaldehyde.

Molecular Properties

Compound Name(2E)-2-[(2E,3Z)-3-[(E)-but-2-enylidene]-2-(fluoromethylidene)oxepan-4-ylidene]acetaldehyde
PubChem CID143930136
Molecular FormulaC13H15FO2
Molecular Weight222.26 g/mol
Exact Mass222.11
IUPAC Name(2E)-2-[(2E,3Z)-3-[(E)-but-2-enylidene]-2-(fluoromethylidene)oxepan-4-ylidene]acetaldehyde
SMILESC/C=C/C=C1/C(=C/C=O)/CCCO/C1=C/F
InChIInChI=1S/C13H15FO2/c1-2-3-6-12-11(7-8-15)5-4-9-16-13(12)10-14/h2-3,6-8,10H,4-5,9H2,1H3/b3-2+,11-7+,12-6-,13-10+
InChIKeyFGRASHHGEOJNBX-WZYFQKKUSA-N
XLogP3.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2E,3Z)-3-[(E)-but-2-enylidene]-2-(fluoromethylidene)oxepan-4-ylidene]acetaldehyde?
The IUPAC name of (2E)-2-[(2E,3Z)-3-[(E)-but-2-enylidene]-2-(fluoromethylidene)oxepan-4-ylidene]acetaldehyde (CID 143930136) is (2E)-2-[(2E,3Z)-3-[(E)-but-2-enylidene]-2-(fluoromethylidene)oxepan-4-ylidene]acetaldehyde.
What is the SMILES notation for (2E)-2-[(2E,3Z)-3-[(E)-but-2-enylidene]-2-(fluoromethylidene)oxepan-4-ylidene]acetaldehyde?
The canonical SMILES for (2E)-2-[(2E,3Z)-3-[(E)-but-2-enylidene]-2-(fluoromethylidene)oxepan-4-ylidene]acetaldehyde is C/C=C/C=C1/C(=C/C=O)/CCCO/C1=C/F.
What is the InChIKey of (2E)-2-[(2E,3Z)-3-[(E)-but-2-enylidene]-2-(fluoromethylidene)oxepan-4-ylidene]acetaldehyde?
The InChIKey is FGRASHHGEOJNBX-WZYFQKKUSA-N. The full InChI is InChI=1S/C13H15FO2/c1-2-3-6-12-11(7-8-15)5-4-9-16-13(12)10-14/h2-3,6-8,10H,4-5,9H2,1H3/b3-2+,11-7+,12-6-,13-10+.
What are the key properties of (2E)-2-[(2E,3Z)-3-[(E)-but-2-enylidene]-2-(fluoromethylidene)oxepan-4-ylidene]acetaldehyde?
(2E)-2-[(2E,3Z)-3-[(E)-but-2-enylidene]-2-(fluoromethylidene)oxepan-4-ylidene]acetaldehyde has a molecular weight of 222.26 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(2E,3Z)-3-[(E)-but-2-enylidene]-2-(fluoromethylidene)oxepan-4-ylidene]acetaldehyde is sourced from PubChem (CID 143930136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).