(2R)-5-methoxy-4,6,6-trimethyl-2-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione

C14H20O4 — CID 163024260

IUPAC(2R)-5-methoxy-4,6,6-trimethyl-2-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione
SMILESCOC1=C(C)C(=O)[C@@H](C(=O)C(C)C)C(=O)C1(C)C
InChIInChI=1S/C14H20O4/c1-7(2)10(15)9-11(16)8(3)13(18-6)14(4,5)12(9)17/h7,9H,1-6H3/t9-/m1/s1
InChIKeyWZXQWLWGLWIQGK-SECBINFHSA-N
MW252.31 g/mol
LogP1.93
Rot. Bonds3

About (2R)-5-methoxy-4,6,6-trimethyl-2-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione

(2R)-5-methoxy-4,6,6-trimethyl-2-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione (PubChem CID 163024260) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is (2R)-5-methoxy-4,6,6-trimethyl-2-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name(2R)-5-methoxy-4,6,6-trimethyl-2-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione
PubChem CID163024260
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name(2R)-5-methoxy-4,6,6-trimethyl-2-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione
SMILESCOC1=C(C)C(=O)[C@@H](C(=O)C(C)C)C(=O)C1(C)C
InChIInChI=1S/C14H20O4/c1-7(2)10(15)9-11(16)8(3)13(18-6)14(4,5)12(9)17/h7,9H,1-6H3/t9-/m1/s1
InChIKeyWZXQWLWGLWIQGK-SECBINFHSA-N
XLogP1.93
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2R)-5-methoxy-4,6,6-trimethyl-2-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-5-methoxy-4,6,6-trimethyl-2-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione?
The IUPAC name of (2R)-5-methoxy-4,6,6-trimethyl-2-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione (CID 163024260) is (2R)-5-methoxy-4,6,6-trimethyl-2-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione.
What is the SMILES notation for (2R)-5-methoxy-4,6,6-trimethyl-2-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione?
The canonical SMILES for (2R)-5-methoxy-4,6,6-trimethyl-2-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione is COC1=C(C)C(=O)[C@@H](C(=O)C(C)C)C(=O)C1(C)C.
What is the InChIKey of (2R)-5-methoxy-4,6,6-trimethyl-2-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione?
The InChIKey is WZXQWLWGLWIQGK-SECBINFHSA-N. The full InChI is InChI=1S/C14H20O4/c1-7(2)10(15)9-11(16)8(3)13(18-6)14(4,5)12(9)17/h7,9H,1-6H3/t9-/m1/s1.
What are the key properties of (2R)-5-methoxy-4,6,6-trimethyl-2-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione?
(2R)-5-methoxy-4,6,6-trimethyl-2-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione has a molecular weight of 252.31 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-methoxy-4,6,6-trimethyl-2-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione is sourced from PubChem (CID 163024260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).