2-methyl-5-[6-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexyl]cyclohexa-2,5-diene-1,4-dione

C20H22O4 — CID 2729616

IUPAC2-methyl-5-[6-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexyl]cyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC(=O)C(CCCCCCC2=CC(=O)C(C)=CC2=O)=CC1=O
InChIInChI=1S/C20H22O4/c1-13-9-19(23)15(11-17(13)21)7-5-3-4-6-8-16-12-18(22)14(2)10-20(16)24/h9-12H,3-8H2,1-2H3
InChIKeyHUDMRDLXUKQXLD-UHFFFAOYSA-N
MW326.39 g/mol
LogP3.38
Rot. Bonds7

About 2-methyl-5-[6-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexyl]cyclohexa-2,5-diene-1,4-dione

2-methyl-5-[6-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 2729616) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is 2-methyl-5-[6-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-methyl-5-[6-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID2729616
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Name2-methyl-5-[6-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexyl]cyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC(=O)C(CCCCCCC2=CC(=O)C(C)=CC2=O)=CC1=O
InChIInChI=1S/C20H22O4/c1-13-9-19(23)15(11-17(13)21)7-5-3-4-6-8-16-12-18(22)14(2)10-20(16)24/h9-12H,3-8H2,1-2H3
InChIKeyHUDMRDLXUKQXLD-UHFFFAOYSA-N
XLogP3.38
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 53.38
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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Related Compounds

2-Cyclopenten-1-one, 2-pentyl-
CID 117549
2-Hexyl-2-cyclopenten-1-one
CID 66768
1-Acetylcyclohexene
CID 13612
2-(3,7-Dimethylocta-2,6-dien-1-yl)-6-methylbenzo-1,4-quinone
CID 642530
1-Acetylcyclooctene
CID 12697181
3-Ethylcyclohex-2-en-1-one
CID 238965
2-Cyclohexen-1-one, 2-pentyl-
CID 12454225
1,4-Naphthalenedione, 5,8-dihydro-6-(4-methyl-3-pentenyl)-
CID 10060286
5,6,7,8-Tetrahydro-alpha-naphthoquinone
CID 81987
2-Methyltridec-2-en-4-one
CID 86107504
2-Methyl-6-((2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl)cyclohexa-2,5-diene-1,4-dione
CID 91726743
13,17,21-Trimethyldocosa-12,16,20-trien-11-one
CID 73023755

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[6-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexyl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-methyl-5-[6-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexyl]cyclohexa-2,5-diene-1,4-dione (CID 2729616) is 2-methyl-5-[6-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexyl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-methyl-5-[6-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexyl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-methyl-5-[6-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexyl]cyclohexa-2,5-diene-1,4-dione is CC1=CC(=O)C(CCCCCCC2=CC(=O)C(C)=CC2=O)=CC1=O.
What is the InChIKey of 2-methyl-5-[6-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexyl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is HUDMRDLXUKQXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O4/c1-13-9-19(23)15(11-17(13)21)7-5-3-4-6-8-16-12-18(22)14(2)10-20(16)24/h9-12H,3-8H2,1-2H3.
What are the key properties of 2-methyl-5-[6-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexyl]cyclohexa-2,5-diene-1,4-dione?
2-methyl-5-[6-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 326.39 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[6-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 2729616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).