3-methoxy-2-propan-2-yl-5-(propan-2-yloxymethyl)cyclohexa-2,5-diene-1,4-dione

C14H20O4 — CID 122183889

IUPAC3-methoxy-2-propan-2-yl-5-(propan-2-yloxymethyl)cyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(C(C)C)C(=O)C=C(COC(C)C)C1=O
InChIInChI=1S/C14H20O4/c1-8(2)12-11(15)6-10(7-18-9(3)4)13(16)14(12)17-5/h6,8-9H,7H2,1-5H3
InChIKeyAXHCBZFZBWVOOR-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.05
Rot. Bonds5

About 3-methoxy-2-propan-2-yl-5-(propan-2-yloxymethyl)cyclohexa-2,5-diene-1,4-dione

3-methoxy-2-propan-2-yl-5-(propan-2-yloxymethyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 122183889) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 3-methoxy-2-propan-2-yl-5-(propan-2-yloxymethyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name3-methoxy-2-propan-2-yl-5-(propan-2-yloxymethyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID122183889
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name3-methoxy-2-propan-2-yl-5-(propan-2-yloxymethyl)cyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(C(C)C)C(=O)C=C(COC(C)C)C1=O
InChIInChI=1S/C14H20O4/c1-8(2)12-11(15)6-10(7-18-9(3)4)13(16)14(12)17-5/h6,8-9H,7H2,1-5H3
InChIKeyAXHCBZFZBWVOOR-UHFFFAOYSA-N
XLogP2.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.05
H-Bond Donors ≤ 50
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 3-methoxy-2-propan-2-yl-5-(propan-2-yloxymethyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 3-methoxy-2-propan-2-yl-5-(propan-2-yloxymethyl)cyclohexa-2,5-diene-1,4-dione (CID 122183889) is 3-methoxy-2-propan-2-yl-5-(propan-2-yloxymethyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 3-methoxy-2-propan-2-yl-5-(propan-2-yloxymethyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 3-methoxy-2-propan-2-yl-5-(propan-2-yloxymethyl)cyclohexa-2,5-diene-1,4-dione is COC1=C(C(C)C)C(=O)C=C(COC(C)C)C1=O.
What is the InChIKey of 3-methoxy-2-propan-2-yl-5-(propan-2-yloxymethyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is AXHCBZFZBWVOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-8(2)12-11(15)6-10(7-18-9(3)4)13(16)14(12)17-5/h6,8-9H,7H2,1-5H3.
What are the key properties of 3-methoxy-2-propan-2-yl-5-(propan-2-yloxymethyl)cyclohexa-2,5-diene-1,4-dione?
3-methoxy-2-propan-2-yl-5-(propan-2-yloxymethyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 252.31 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-propan-2-yl-5-(propan-2-yloxymethyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 122183889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).