(3Z)-3-[(2E)-3-(fluoromethoxy)-4-methylpenta-2,4-dienylidene]oxepane

C13H19FO2 — CID 167079765

IUPAC(3Z)-3-[(2E)-3-(fluoromethoxy)-4-methylpenta-2,4-dienylidene]oxepane
SMILESC=C(C)/C(=C\C=C1\CCCCOC1)OCF
InChIInChI=1S/C13H19FO2/c1-11(2)13(16-10-14)7-6-12-5-3-4-8-15-9-12/h6-7H,1,3-5,8-10H2,2H3/b12-6-,13-7+
InChIKeyOAMKQNORBAJUBV-VOFKWTQNSA-N
MW226.29 g/mol
LogP3.52
Rot. Bonds4

About (3Z)-3-[(2E)-3-(fluoromethoxy)-4-methylpenta-2,4-dienylidene]oxepane

(3Z)-3-[(2E)-3-(fluoromethoxy)-4-methylpenta-2,4-dienylidene]oxepane (PubChem CID 167079765) has the molecular formula C13H19FO2 and a molecular weight of 226.29 g/mol. Its IUPAC name is (3Z)-3-[(2E)-3-(fluoromethoxy)-4-methylpenta-2,4-dienylidene]oxepane.

Molecular Properties

Compound Name(3Z)-3-[(2E)-3-(fluoromethoxy)-4-methylpenta-2,4-dienylidene]oxepane
PubChem CID167079765
Molecular FormulaC13H19FO2
Molecular Weight226.29 g/mol
Exact Mass226.14
IUPAC Name(3Z)-3-[(2E)-3-(fluoromethoxy)-4-methylpenta-2,4-dienylidene]oxepane
SMILESC=C(C)/C(=C\C=C1\CCCCOC1)OCF
InChIInChI=1S/C13H19FO2/c1-11(2)13(16-10-14)7-6-12-5-3-4-8-15-9-12/h6-7H,1,3-5,8-10H2,2H3/b12-6-,13-7+
InChIKeyOAMKQNORBAJUBV-VOFKWTQNSA-N
XLogP3.52
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.29
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(2E)-3-(fluoromethoxy)-4-methylpenta-2,4-dienylidene]oxepane?
The IUPAC name of (3Z)-3-[(2E)-3-(fluoromethoxy)-4-methylpenta-2,4-dienylidene]oxepane (CID 167079765) is (3Z)-3-[(2E)-3-(fluoromethoxy)-4-methylpenta-2,4-dienylidene]oxepane.
What is the SMILES notation for (3Z)-3-[(2E)-3-(fluoromethoxy)-4-methylpenta-2,4-dienylidene]oxepane?
The canonical SMILES for (3Z)-3-[(2E)-3-(fluoromethoxy)-4-methylpenta-2,4-dienylidene]oxepane is C=C(C)/C(=C\C=C1\CCCCOC1)OCF.
What is the InChIKey of (3Z)-3-[(2E)-3-(fluoromethoxy)-4-methylpenta-2,4-dienylidene]oxepane?
The InChIKey is OAMKQNORBAJUBV-VOFKWTQNSA-N. The full InChI is InChI=1S/C13H19FO2/c1-11(2)13(16-10-14)7-6-12-5-3-4-8-15-9-12/h6-7H,1,3-5,8-10H2,2H3/b12-6-,13-7+.
What are the key properties of (3Z)-3-[(2E)-3-(fluoromethoxy)-4-methylpenta-2,4-dienylidene]oxepane?
(3Z)-3-[(2E)-3-(fluoromethoxy)-4-methylpenta-2,4-dienylidene]oxepane has a molecular weight of 226.29 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(2E)-3-(fluoromethoxy)-4-methylpenta-2,4-dienylidene]oxepane is sourced from PubChem (CID 167079765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).