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

C17H26O4 — CID 3218

IUPAC2,5-dihydroxy-3-undecylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O
InChIInChI=1S/C17H26O4/c1-2-3-4-5-6-7-8-9-10-11-13-16(20)14(18)12-15(19)17(13)21/h12,18,21H,2-11H2,1H3
InChIKeyIRSFLDGTOHBADP-UHFFFAOYSA-N
MW294.39 g/mol
LogP4.31
Rot. Bonds10

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

2,5-dihydroxy-3-undecylcyclohexa-2,5-diene-1,4-dione (PubChem CID 3218) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is 2,5-dihydroxy-3-undecylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-dihydroxy-3-undecylcyclohexa-2,5-diene-1,4-dione
PubChem CID3218
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Name2,5-dihydroxy-3-undecylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O
InChIInChI=1S/C17H26O4/c1-2-3-4-5-6-7-8-9-10-11-13-16(20)14(18)12-15(19)17(13)21/h12,18,21H,2-11H2,1H3
InChIKeyIRSFLDGTOHBADP-UHFFFAOYSA-N
XLogP4.31
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 54.31
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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Related Compounds

Idebenone
CID 3686
3-Hydroxy-2-((1R,6R)-3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl)-5-pentyl-2,5-cyclohexadiene-1,4-dione
CID 11393311
5-O-Methylembelin
CID 171489
Rapanone
CID 100659
Sorgoleone
CID 6475682
2,5-Dihydroxy-3-pentadecyl-1,4-benzoquinone
CID 4187769
2-Hydroxy-5-methoxy-3-tridecylcyclohexa-2,5-diene-1,4-dione
CID 167846
2-Methoxy-6-undecyl-1,4-benzoquinone
CID 44559530
2,5-Dihexyl-3,6-dihydroxybenzo-1,4-quinone
CID 271295
3-Hexadecyl-2-hydroxy-5-methoxy-2,5-cyclohexadiene-1,4-dione
CID 5318477
2-Hydroxy-5-methoxy-3-pentadecyl[1,4]benzoquinone
CID 4984595
Isoperezone
CID 178981

Frequently Asked Questions

What is the IUPAC name of 2,5-dihydroxy-3-undecylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-dihydroxy-3-undecylcyclohexa-2,5-diene-1,4-dione (CID 3218) is 2,5-dihydroxy-3-undecylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-dihydroxy-3-undecylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-dihydroxy-3-undecylcyclohexa-2,5-diene-1,4-dione is CCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O.
What is the InChIKey of 2,5-dihydroxy-3-undecylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is IRSFLDGTOHBADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O4/c1-2-3-4-5-6-7-8-9-10-11-13-16(20)14(18)12-15(19)17(13)21/h12,18,21H,2-11H2,1H3.
What are the key properties of 2,5-dihydroxy-3-undecylcyclohexa-2,5-diene-1,4-dione?
2,5-dihydroxy-3-undecylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 294.39 g/mol, XLogP of 4.31, 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-undecylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 3218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).