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

C18H28O4 — CID 23955911

IUPAC2,5-dihydroxy-3-methyl-6-undecylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCCCCCC1=C(O)C(=O)C(C)=C(O)C1=O
InChIInChI=1S/C18H28O4/c1-3-4-5-6-7-8-9-10-11-12-14-17(21)15(19)13(2)16(20)18(14)22/h19,22H,3-12H2,1-2H3
InChIKeyWHTMLUJBLXPXNU-UHFFFAOYSA-N
MW308.42 g/mol
LogP4.70
Rot. Bonds10

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

2,5-dihydroxy-3-methyl-6-undecylcyclohexa-2,5-diene-1,4-dione (PubChem CID 23955911) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is 2,5-dihydroxy-3-methyl-6-undecylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-dihydroxy-3-methyl-6-undecylcyclohexa-2,5-diene-1,4-dione
PubChem CID23955911
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Name2,5-dihydroxy-3-methyl-6-undecylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCCCCCC1=C(O)C(=O)C(C)=C(O)C1=O
InChIInChI=1S/C18H28O4/c1-3-4-5-6-7-8-9-10-11-12-14-17(21)15(19)13(2)16(20)18(14)22/h19,22H,3-12H2,1-2H3
InChIKeyWHTMLUJBLXPXNU-UHFFFAOYSA-N
XLogP4.70
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 54.70
H-Bond Donors ≤ 52
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 2,5-dihydroxy-3-methyl-6-undecylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-dihydroxy-3-methyl-6-undecylcyclohexa-2,5-diene-1,4-dione (CID 23955911) is 2,5-dihydroxy-3-methyl-6-undecylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-dihydroxy-3-methyl-6-undecylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-dihydroxy-3-methyl-6-undecylcyclohexa-2,5-diene-1,4-dione is CCCCCCCCCCCC1=C(O)C(=O)C(C)=C(O)C1=O.
What is the InChIKey of 2,5-dihydroxy-3-methyl-6-undecylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is WHTMLUJBLXPXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O4/c1-3-4-5-6-7-8-9-10-11-12-14-17(21)15(19)13(2)16(20)18(14)22/h19,22H,3-12H2,1-2H3.
What are the key properties of 2,5-dihydroxy-3-methyl-6-undecylcyclohexa-2,5-diene-1,4-dione?
2,5-dihydroxy-3-methyl-6-undecylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 308.42 g/mol, XLogP of 4.70, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihydroxy-3-methyl-6-undecylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 23955911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).