2-(hydroxymethyl)-3-methoxy-5-methyl-6-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione

C14H18O4 — CID 70948432

IUPAC2-(hydroxymethyl)-3-methoxy-5-methyl-6-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(CO)C(=O)C(CC=C(C)C)=C(C)C1=O
InChIInChI=1S/C14H18O4/c1-8(2)5-6-10-9(3)12(16)14(18-4)11(7-15)13(10)17/h5,15H,6-7H2,1-4H3
InChIKeyIQZVNEBAHHTIMZ-UHFFFAOYSA-N
MW250.29 g/mol
LogP1.70
Rot. Bonds4

About 2-(hydroxymethyl)-3-methoxy-5-methyl-6-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione

2-(hydroxymethyl)-3-methoxy-5-methyl-6-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 70948432) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 2-(hydroxymethyl)-3-methoxy-5-methyl-6-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(hydroxymethyl)-3-methoxy-5-methyl-6-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID70948432
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name2-(hydroxymethyl)-3-methoxy-5-methyl-6-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(CO)C(=O)C(CC=C(C)C)=C(C)C1=O
InChIInChI=1S/C14H18O4/c1-8(2)5-6-10-9(3)12(16)14(18-4)11(7-15)13(10)17/h5,15H,6-7H2,1-4H3
InChIKeyIQZVNEBAHHTIMZ-UHFFFAOYSA-N
XLogP1.70
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.70
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-3-methoxy-5-methyl-6-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(hydroxymethyl)-3-methoxy-5-methyl-6-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione (CID 70948432) is 2-(hydroxymethyl)-3-methoxy-5-methyl-6-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(hydroxymethyl)-3-methoxy-5-methyl-6-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(hydroxymethyl)-3-methoxy-5-methyl-6-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione is COC1=C(CO)C(=O)C(CC=C(C)C)=C(C)C1=O.
What is the InChIKey of 2-(hydroxymethyl)-3-methoxy-5-methyl-6-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is IQZVNEBAHHTIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-8(2)5-6-10-9(3)12(16)14(18-4)11(7-15)13(10)17/h5,15H,6-7H2,1-4H3.
What are the key properties of 2-(hydroxymethyl)-3-methoxy-5-methyl-6-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione?
2-(hydroxymethyl)-3-methoxy-5-methyl-6-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 250.29 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-3-methoxy-5-methyl-6-(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 70948432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).