(2Z,3Z)-3-ethylidene-2-[(E)-1-fluorobut-2-enylidene]oxan-4-one

C11H13FO2 — CID 134289756

IUPAC(2Z,3Z)-3-ethylidene-2-[(E)-1-fluorobut-2-enylidene]oxan-4-one
SMILESC/C=C1\C(=O)CCO\C1=C(F)\C=C\C
InChIInChI=1S/C11H13FO2/c1-3-5-9(12)11-8(4-2)10(13)6-7-14-11/h3-5H,6-7H2,1-2H3/b5-3+,8-4+,11-9-
InChIKeyHRSWYTVEVISWMC-NAJGWEJVSA-N
MW196.22 g/mol
LogP2.68
Rot. Bonds1

About (2Z,3Z)-3-ethylidene-2-[(E)-1-fluorobut-2-enylidene]oxan-4-one

(2Z,3Z)-3-ethylidene-2-[(E)-1-fluorobut-2-enylidene]oxan-4-one (PubChem CID 134289756) has the molecular formula C11H13FO2 and a molecular weight of 196.22 g/mol. Its IUPAC name is (2Z,3Z)-3-ethylidene-2-[(E)-1-fluorobut-2-enylidene]oxan-4-one.

Molecular Properties

Compound Name(2Z,3Z)-3-ethylidene-2-[(E)-1-fluorobut-2-enylidene]oxan-4-one
PubChem CID134289756
Molecular FormulaC11H13FO2
Molecular Weight196.22 g/mol
Exact Mass196.09
IUPAC Name(2Z,3Z)-3-ethylidene-2-[(E)-1-fluorobut-2-enylidene]oxan-4-one
SMILESC/C=C1\C(=O)CCO\C1=C(F)\C=C\C
InChIInChI=1S/C11H13FO2/c1-3-5-9(12)11-8(4-2)10(13)6-7-14-11/h3-5H,6-7H2,1-2H3/b5-3+,8-4+,11-9-
InChIKeyHRSWYTVEVISWMC-NAJGWEJVSA-N
XLogP2.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.22
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z,3Z)-3-ethylidene-2-[(E)-1-fluorobut-2-enylidene]oxan-4-one?
The IUPAC name of (2Z,3Z)-3-ethylidene-2-[(E)-1-fluorobut-2-enylidene]oxan-4-one (CID 134289756) is (2Z,3Z)-3-ethylidene-2-[(E)-1-fluorobut-2-enylidene]oxan-4-one.
What is the SMILES notation for (2Z,3Z)-3-ethylidene-2-[(E)-1-fluorobut-2-enylidene]oxan-4-one?
The canonical SMILES for (2Z,3Z)-3-ethylidene-2-[(E)-1-fluorobut-2-enylidene]oxan-4-one is C/C=C1\C(=O)CCO\C1=C(F)\C=C\C.
What is the InChIKey of (2Z,3Z)-3-ethylidene-2-[(E)-1-fluorobut-2-enylidene]oxan-4-one?
The InChIKey is HRSWYTVEVISWMC-NAJGWEJVSA-N. The full InChI is InChI=1S/C11H13FO2/c1-3-5-9(12)11-8(4-2)10(13)6-7-14-11/h3-5H,6-7H2,1-2H3/b5-3+,8-4+,11-9-.
What are the key properties of (2Z,3Z)-3-ethylidene-2-[(E)-1-fluorobut-2-enylidene]oxan-4-one?
(2Z,3Z)-3-ethylidene-2-[(E)-1-fluorobut-2-enylidene]oxan-4-one has a molecular weight of 196.22 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,3Z)-3-ethylidene-2-[(E)-1-fluorobut-2-enylidene]oxan-4-one is sourced from PubChem (CID 134289756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).