1-[(6E)-6-[(E)-3-fluorobut-2-enylidene]-5-methylideneoxan-2-yl]ethane-1,2-diol

C12H17FO3 — CID 134377908

IUPAC1-[(6E)-6-[(E)-3-fluorobut-2-enylidene]-5-methylideneoxan-2-yl]ethane-1,2-diol
SMILESC=C1CCC(C(O)CO)O/C1=C/C=C(\C)F
InChIInChI=1S/C12H17FO3/c1-8-3-5-12(10(15)7-14)16-11(8)6-4-9(2)13/h4,6,10,12,14-15H,1,3,5,7H2,2H3/b9-4+,11-6+
InChIKeyMQGCBTNLXKZCOO-WOARVNPXSA-N
MW228.26 g/mol
LogP1.83
Rot. Bonds3

About 1-[(6E)-6-[(E)-3-fluorobut-2-enylidene]-5-methylideneoxan-2-yl]ethane-1,2-diol

1-[(6E)-6-[(E)-3-fluorobut-2-enylidene]-5-methylideneoxan-2-yl]ethane-1,2-diol (PubChem CID 134377908) has the molecular formula C12H17FO3 and a molecular weight of 228.26 g/mol. Its IUPAC name is 1-[(6E)-6-[(E)-3-fluorobut-2-enylidene]-5-methylideneoxan-2-yl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[(6E)-6-[(E)-3-fluorobut-2-enylidene]-5-methylideneoxan-2-yl]ethane-1,2-diol
PubChem CID134377908
Molecular FormulaC12H17FO3
Molecular Weight228.26 g/mol
Exact Mass228.12
IUPAC Name1-[(6E)-6-[(E)-3-fluorobut-2-enylidene]-5-methylideneoxan-2-yl]ethane-1,2-diol
SMILESC=C1CCC(C(O)CO)O/C1=C/C=C(\C)F
InChIInChI=1S/C12H17FO3/c1-8-3-5-12(10(15)7-14)16-11(8)6-4-9(2)13/h4,6,10,12,14-15H,1,3,5,7H2,2H3/b9-4+,11-6+
InChIKeyMQGCBTNLXKZCOO-WOARVNPXSA-N
XLogP1.83
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.26
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(6E)-6-[(E)-3-fluorobut-2-enylidene]-5-methylideneoxan-2-yl]ethane-1,2-diol?
The IUPAC name of 1-[(6E)-6-[(E)-3-fluorobut-2-enylidene]-5-methylideneoxan-2-yl]ethane-1,2-diol (CID 134377908) is 1-[(6E)-6-[(E)-3-fluorobut-2-enylidene]-5-methylideneoxan-2-yl]ethane-1,2-diol.
What is the SMILES notation for 1-[(6E)-6-[(E)-3-fluorobut-2-enylidene]-5-methylideneoxan-2-yl]ethane-1,2-diol?
The canonical SMILES for 1-[(6E)-6-[(E)-3-fluorobut-2-enylidene]-5-methylideneoxan-2-yl]ethane-1,2-diol is C=C1CCC(C(O)CO)O/C1=C/C=C(\C)F.
What is the InChIKey of 1-[(6E)-6-[(E)-3-fluorobut-2-enylidene]-5-methylideneoxan-2-yl]ethane-1,2-diol?
The InChIKey is MQGCBTNLXKZCOO-WOARVNPXSA-N. The full InChI is InChI=1S/C12H17FO3/c1-8-3-5-12(10(15)7-14)16-11(8)6-4-9(2)13/h4,6,10,12,14-15H,1,3,5,7H2,2H3/b9-4+,11-6+.
What are the key properties of 1-[(6E)-6-[(E)-3-fluorobut-2-enylidene]-5-methylideneoxan-2-yl]ethane-1,2-diol?
1-[(6E)-6-[(E)-3-fluorobut-2-enylidene]-5-methylideneoxan-2-yl]ethane-1,2-diol has a molecular weight of 228.26 g/mol, XLogP of 1.83, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6E)-6-[(E)-3-fluorobut-2-enylidene]-5-methylideneoxan-2-yl]ethane-1,2-diol is sourced from PubChem (CID 134377908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).