2-(2-hydroxypropan-2-yl)-5-methoxy-3-methyl-6-propan-2-ylcyclohexa-2,5-diene-1,4-dione

C14H20O4 — CID 122183877

IUPAC2-(2-hydroxypropan-2-yl)-5-methoxy-3-methyl-6-propan-2-ylcyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(C(C)C)C(=O)C(C(C)(C)O)=C(C)C1=O
InChIInChI=1S/C14H20O4/c1-7(2)9-12(16)10(14(4,5)17)8(3)11(15)13(9)18-6/h7,17H,1-6H3
InChIKeyIAXCABDQXGRFKL-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.78
Rot. Bonds3

About 2-(2-hydroxypropan-2-yl)-5-methoxy-3-methyl-6-propan-2-ylcyclohexa-2,5-diene-1,4-dione

2-(2-hydroxypropan-2-yl)-5-methoxy-3-methyl-6-propan-2-ylcyclohexa-2,5-diene-1,4-dione (PubChem CID 122183877) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-(2-hydroxypropan-2-yl)-5-methoxy-3-methyl-6-propan-2-ylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(2-hydroxypropan-2-yl)-5-methoxy-3-methyl-6-propan-2-ylcyclohexa-2,5-diene-1,4-dione
PubChem CID122183877
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name2-(2-hydroxypropan-2-yl)-5-methoxy-3-methyl-6-propan-2-ylcyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(C(C)C)C(=O)C(C(C)(C)O)=C(C)C1=O
InChIInChI=1S/C14H20O4/c1-7(2)9-12(16)10(14(4,5)17)8(3)11(15)13(9)18-6/h7,17H,1-6H3
InChIKeyIAXCABDQXGRFKL-UHFFFAOYSA-N
XLogP1.78
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxypropan-2-yl)-5-methoxy-3-methyl-6-propan-2-ylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(2-hydroxypropan-2-yl)-5-methoxy-3-methyl-6-propan-2-ylcyclohexa-2,5-diene-1,4-dione (CID 122183877) is 2-(2-hydroxypropan-2-yl)-5-methoxy-3-methyl-6-propan-2-ylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(2-hydroxypropan-2-yl)-5-methoxy-3-methyl-6-propan-2-ylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(2-hydroxypropan-2-yl)-5-methoxy-3-methyl-6-propan-2-ylcyclohexa-2,5-diene-1,4-dione is COC1=C(C(C)C)C(=O)C(C(C)(C)O)=C(C)C1=O.
What is the InChIKey of 2-(2-hydroxypropan-2-yl)-5-methoxy-3-methyl-6-propan-2-ylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is IAXCABDQXGRFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-7(2)9-12(16)10(14(4,5)17)8(3)11(15)13(9)18-6/h7,17H,1-6H3.
What are the key properties of 2-(2-hydroxypropan-2-yl)-5-methoxy-3-methyl-6-propan-2-ylcyclohexa-2,5-diene-1,4-dione?
2-(2-hydroxypropan-2-yl)-5-methoxy-3-methyl-6-propan-2-ylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 252.31 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxypropan-2-yl)-5-methoxy-3-methyl-6-propan-2-ylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 122183877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).