(3E)-3-(1-hydroxy-2-methylbutylidene)-5,6-dimethyloxane-2,4-dione

C12H18O4 — CID 122183676

IUPAC(3E)-3-(1-hydroxy-2-methylbutylidene)-5,6-dimethyloxane-2,4-dione
SMILESCCC(C)/C(O)=C1\C(=O)OC(C)C(C)C1=O
InChIInChI=1S/C12H18O4/c1-5-6(2)10(13)9-11(14)7(3)8(4)16-12(9)15/h6-8,13H,5H2,1-4H3/b10-9+
InChIKeyHRHXOJYXAMLRQF-MDZDMXLPSA-N
MW226.27 g/mol
LogP2.00
Rot. Bonds2

About (3E)-3-(1-hydroxy-2-methylbutylidene)-5,6-dimethyloxane-2,4-dione

(3E)-3-(1-hydroxy-2-methylbutylidene)-5,6-dimethyloxane-2,4-dione (PubChem CID 122183676) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is (3E)-3-(1-hydroxy-2-methylbutylidene)-5,6-dimethyloxane-2,4-dione.

Molecular Properties

Compound Name(3E)-3-(1-hydroxy-2-methylbutylidene)-5,6-dimethyloxane-2,4-dione
PubChem CID122183676
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name(3E)-3-(1-hydroxy-2-methylbutylidene)-5,6-dimethyloxane-2,4-dione
SMILESCCC(C)/C(O)=C1\C(=O)OC(C)C(C)C1=O
InChIInChI=1S/C12H18O4/c1-5-6(2)10(13)9-11(14)7(3)8(4)16-12(9)15/h6-8,13H,5H2,1-4H3/b10-9+
InChIKeyHRHXOJYXAMLRQF-MDZDMXLPSA-N
XLogP2.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.00
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)-3-(1-hydroxy-2-methylbutylidene)-5,6-dimethyloxane-2,4-dione?
The IUPAC name of (3E)-3-(1-hydroxy-2-methylbutylidene)-5,6-dimethyloxane-2,4-dione (CID 122183676) is (3E)-3-(1-hydroxy-2-methylbutylidene)-5,6-dimethyloxane-2,4-dione.
What is the SMILES notation for (3E)-3-(1-hydroxy-2-methylbutylidene)-5,6-dimethyloxane-2,4-dione?
The canonical SMILES for (3E)-3-(1-hydroxy-2-methylbutylidene)-5,6-dimethyloxane-2,4-dione is CCC(C)/C(O)=C1\C(=O)OC(C)C(C)C1=O.
What is the InChIKey of (3E)-3-(1-hydroxy-2-methylbutylidene)-5,6-dimethyloxane-2,4-dione?
The InChIKey is HRHXOJYXAMLRQF-MDZDMXLPSA-N. The full InChI is InChI=1S/C12H18O4/c1-5-6(2)10(13)9-11(14)7(3)8(4)16-12(9)15/h6-8,13H,5H2,1-4H3/b10-9+.
What are the key properties of (3E)-3-(1-hydroxy-2-methylbutylidene)-5,6-dimethyloxane-2,4-dione?
(3E)-3-(1-hydroxy-2-methylbutylidene)-5,6-dimethyloxane-2,4-dione has a molecular weight of 226.27 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(1-hydroxy-2-methylbutylidene)-5,6-dimethyloxane-2,4-dione is sourced from PubChem (CID 122183676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).