(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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Related Compounds

CID 122183676
CID 122183676
CID 86132989
CID 86132989
CID 139589858
CID 139589858
CID 54720852
CID 54720852
CID 132558393
CID 132558393
CID 139589857
CID 139589857
CID 145750619
CID 145750619
CID 145750628
CID 145750628
CID 165368381
CID 165368381
CID 165368382
CID 165368382
CID 145949468
CID 145949468
CID 145952630
CID 145952630

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).