2,3-dimethoxy-5-methyl-6-undecylcyclohexa-2,5-diene-1,4-dione

C20H32O4 — CID 58428257

IUPAC2,3-dimethoxy-5-methyl-6-undecylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCCCCCC1=C(C)C(=O)C(OC)=C(OC)C1=O
InChIInChI=1S/C20H32O4/c1-5-6-7-8-9-10-11-12-13-14-16-15(2)17(21)19(23-3)20(24-4)18(16)22/h5-14H2,1-4H3
InChIKeySVIRYYMPCWPXBP-UHFFFAOYSA-N
MW336.47 g/mol
LogP4.88
Rot. Bonds12

About 2,3-dimethoxy-5-methyl-6-undecylcyclohexa-2,5-diene-1,4-dione

2,3-dimethoxy-5-methyl-6-undecylcyclohexa-2,5-diene-1,4-dione (PubChem CID 58428257) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is 2,3-dimethoxy-5-methyl-6-undecylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,3-dimethoxy-5-methyl-6-undecylcyclohexa-2,5-diene-1,4-dione
PubChem CID58428257
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name2,3-dimethoxy-5-methyl-6-undecylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCCCCCC1=C(C)C(=O)C(OC)=C(OC)C1=O
InChIInChI=1S/C20H32O4/c1-5-6-7-8-9-10-11-12-13-14-16-15(2)17(21)19(23-3)20(24-4)18(16)22/h5-14H2,1-4H3
InChIKeySVIRYYMPCWPXBP-UHFFFAOYSA-N
XLogP4.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-5-methyl-6-undecylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,3-dimethoxy-5-methyl-6-undecylcyclohexa-2,5-diene-1,4-dione (CID 58428257) is 2,3-dimethoxy-5-methyl-6-undecylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,3-dimethoxy-5-methyl-6-undecylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,3-dimethoxy-5-methyl-6-undecylcyclohexa-2,5-diene-1,4-dione is CCCCCCCCCCCC1=C(C)C(=O)C(OC)=C(OC)C1=O.
What is the InChIKey of 2,3-dimethoxy-5-methyl-6-undecylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is SVIRYYMPCWPXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O4/c1-5-6-7-8-9-10-11-12-13-14-16-15(2)17(21)19(23-3)20(24-4)18(16)22/h5-14H2,1-4H3.
What are the key properties of 2,3-dimethoxy-5-methyl-6-undecylcyclohexa-2,5-diene-1,4-dione?
2,3-dimethoxy-5-methyl-6-undecylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 336.47 g/mol, XLogP of 4.88, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-5-methyl-6-undecylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 58428257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).