(3E,6R)-3-[(4-fluorocyclohexyl)-hydroxymethylidene]-6-methyloxane-2,4-dione

C13H17FO4 — CID 165368379

IUPAC(3E,6R)-3-[(4-fluorocyclohexyl)-hydroxymethylidene]-6-methyloxane-2,4-dione
SMILESC[C@@H]1CC(=O)/C(=C(\O)C2CCC(F)CC2)C(=O)O1
InChIInChI=1S/C13H17FO4/c1-7-6-10(15)11(13(17)18-7)12(16)8-2-4-9(14)5-3-8/h7-9,16H,2-6H2,1H3/b12-11+/t7-,8?,9?/m1/s1
InChIKeyNJMNFZDDMRFCOK-XFYGOMLKSA-N
MW256.27 g/mol
LogP2.23
Rot. Bonds1

About (3E,6R)-3-[(4-fluorocyclohexyl)-hydroxymethylidene]-6-methyloxane-2,4-dione

(3E,6R)-3-[(4-fluorocyclohexyl)-hydroxymethylidene]-6-methyloxane-2,4-dione (PubChem CID 165368379) has the molecular formula C13H17FO4 and a molecular weight of 256.27 g/mol. Its IUPAC name is (3E,6R)-3-[(4-fluorocyclohexyl)-hydroxymethylidene]-6-methyloxane-2,4-dione.

Molecular Properties

Compound Name(3E,6R)-3-[(4-fluorocyclohexyl)-hydroxymethylidene]-6-methyloxane-2,4-dione
PubChem CID165368379
Molecular FormulaC13H17FO4
Molecular Weight256.27 g/mol
Exact Mass256.11
IUPAC Name(3E,6R)-3-[(4-fluorocyclohexyl)-hydroxymethylidene]-6-methyloxane-2,4-dione
SMILESC[C@@H]1CC(=O)/C(=C(\O)C2CCC(F)CC2)C(=O)O1
InChIInChI=1S/C13H17FO4/c1-7-6-10(15)11(13(17)18-7)12(16)8-2-4-9(14)5-3-8/h7-9,16H,2-6H2,1H3/b12-11+/t7-,8?,9?/m1/s1
InChIKeyNJMNFZDDMRFCOK-XFYGOMLKSA-N
XLogP2.23
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,6R)-3-[(4-fluorocyclohexyl)-hydroxymethylidene]-6-methyloxane-2,4-dione?
The IUPAC name of (3E,6R)-3-[(4-fluorocyclohexyl)-hydroxymethylidene]-6-methyloxane-2,4-dione (CID 165368379) is (3E,6R)-3-[(4-fluorocyclohexyl)-hydroxymethylidene]-6-methyloxane-2,4-dione.
What is the SMILES notation for (3E,6R)-3-[(4-fluorocyclohexyl)-hydroxymethylidene]-6-methyloxane-2,4-dione?
The canonical SMILES for (3E,6R)-3-[(4-fluorocyclohexyl)-hydroxymethylidene]-6-methyloxane-2,4-dione is C[C@@H]1CC(=O)/C(=C(\O)C2CCC(F)CC2)C(=O)O1.
What is the InChIKey of (3E,6R)-3-[(4-fluorocyclohexyl)-hydroxymethylidene]-6-methyloxane-2,4-dione?
The InChIKey is NJMNFZDDMRFCOK-XFYGOMLKSA-N. The full InChI is InChI=1S/C13H17FO4/c1-7-6-10(15)11(13(17)18-7)12(16)8-2-4-9(14)5-3-8/h7-9,16H,2-6H2,1H3/b12-11+/t7-,8?,9?/m1/s1.
What are the key properties of (3E,6R)-3-[(4-fluorocyclohexyl)-hydroxymethylidene]-6-methyloxane-2,4-dione?
(3E,6R)-3-[(4-fluorocyclohexyl)-hydroxymethylidene]-6-methyloxane-2,4-dione has a molecular weight of 256.27 g/mol, XLogP of 2.23, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,6R)-3-[(4-fluorocyclohexyl)-hydroxymethylidene]-6-methyloxane-2,4-dione is sourced from PubChem (CID 165368379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).