2-(hydroxymethyl)-3-methoxy-5-methyl-6-[(E)-3-methylpent-2-enyl]cyclohexa-2,5-diene-1,4-dione

C15H20O4 — CID 58021084

IUPAC2-(hydroxymethyl)-3-methoxy-5-methyl-6-[(E)-3-methylpent-2-enyl]cyclohexa-2,5-diene-1,4-dione
SMILESCC/C(C)=C/CC1=C(C)C(=O)C(OC)=C(CO)C1=O
InChIInChI=1S/C15H20O4/c1-5-9(2)6-7-11-10(3)13(17)15(19-4)12(8-16)14(11)18/h6,16H,5,7-8H2,1-4H3/b9-6+
InChIKeyFMFPQKSNHVAVQZ-RMKNXTFCSA-N
MW264.32 g/mol
LogP2.09
Rot. Bonds5

About 2-(hydroxymethyl)-3-methoxy-5-methyl-6-[(E)-3-methylpent-2-enyl]cyclohexa-2,5-diene-1,4-dione

2-(hydroxymethyl)-3-methoxy-5-methyl-6-[(E)-3-methylpent-2-enyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 58021084) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is 2-(hydroxymethyl)-3-methoxy-5-methyl-6-[(E)-3-methylpent-2-enyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(hydroxymethyl)-3-methoxy-5-methyl-6-[(E)-3-methylpent-2-enyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID58021084
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name2-(hydroxymethyl)-3-methoxy-5-methyl-6-[(E)-3-methylpent-2-enyl]cyclohexa-2,5-diene-1,4-dione
SMILESCC/C(C)=C/CC1=C(C)C(=O)C(OC)=C(CO)C1=O
InChIInChI=1S/C15H20O4/c1-5-9(2)6-7-11-10(3)13(17)15(19-4)12(8-16)14(11)18/h6,16H,5,7-8H2,1-4H3/b9-6+
InChIKeyFMFPQKSNHVAVQZ-RMKNXTFCSA-N
XLogP2.09
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.09
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'}

Analyze 2-(hydroxymethyl)-3-methoxy-5-methyl-6-[(E)-3-methylpent-2-enyl]cyclohexa-2,5-diene-1,4-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 2-(hydroxymethyl)-3-methoxy-5-methyl-6-[(E)-3-methylpent-2-enyl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(hydroxymethyl)-3-methoxy-5-methyl-6-[(E)-3-methylpent-2-enyl]cyclohexa-2,5-diene-1,4-dione (CID 58021084) is 2-(hydroxymethyl)-3-methoxy-5-methyl-6-[(E)-3-methylpent-2-enyl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(hydroxymethyl)-3-methoxy-5-methyl-6-[(E)-3-methylpent-2-enyl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(hydroxymethyl)-3-methoxy-5-methyl-6-[(E)-3-methylpent-2-enyl]cyclohexa-2,5-diene-1,4-dione is CC/C(C)=C/CC1=C(C)C(=O)C(OC)=C(CO)C1=O.
What is the InChIKey of 2-(hydroxymethyl)-3-methoxy-5-methyl-6-[(E)-3-methylpent-2-enyl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is FMFPQKSNHVAVQZ-RMKNXTFCSA-N. The full InChI is InChI=1S/C15H20O4/c1-5-9(2)6-7-11-10(3)13(17)15(19-4)12(8-16)14(11)18/h6,16H,5,7-8H2,1-4H3/b9-6+.
What are the key properties of 2-(hydroxymethyl)-3-methoxy-5-methyl-6-[(E)-3-methylpent-2-enyl]cyclohexa-2,5-diene-1,4-dione?
2-(hydroxymethyl)-3-methoxy-5-methyl-6-[(E)-3-methylpent-2-enyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 264.32 g/mol, XLogP of 2.09, 5 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-[(E)-3-methylpent-2-enyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 58021084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).