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

C18H18O4 — CID 2729485

IUPAC2-[6-(3,6-dioxocyclohexa-1,4-dien-1-yl)hexyl]cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=CC(=O)C(CCCCCCC2=CC(=O)C=CC2=O)=C1
InChIInChI=1S/C18H18O4/c19-15-7-9-17(21)13(11-15)5-3-1-2-4-6-14-12-16(20)8-10-18(14)22/h7-12H,1-6H2
InChIKeyQMALBHPXVWGLBW-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.60
Rot. Bonds7

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

2-[6-(3,6-dioxocyclohexa-1,4-dien-1-yl)hexyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 2729485) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is 2-[6-(3,6-dioxocyclohexa-1,4-dien-1-yl)hexyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[6-(3,6-dioxocyclohexa-1,4-dien-1-yl)hexyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID2729485
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Name2-[6-(3,6-dioxocyclohexa-1,4-dien-1-yl)hexyl]cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=CC(=O)C(CCCCCCC2=CC(=O)C=CC2=O)=C1
InChIInChI=1S/C18H18O4/c19-15-7-9-17(21)13(11-15)5-3-1-2-4-6-14-12-16(20)8-10-18(14)22/h7-12H,1-6H2
InChIKeyQMALBHPXVWGLBW-UHFFFAOYSA-N
XLogP2.60
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.60
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'}

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

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Related Compounds

1-Acetylcyclohexene
CID 13612
Cyclohexadecen-1-one
CID 53750858
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
Decylplastoquinone
CID 5158539
2-Cyclopentadecen-1-one, 3-methyl-
CID 54272351
2,5-Di(cyclohex-2-en-1-yl)cyclohexa-2,5-diene-1,4-dione
CID 46703005
2-Tert-butyl-5-cyclohex-2-en-1-ylcyclohexa-2,5-diene-1,4-dione
CID 46703162
2-Cyclotetradecen-1-one
CID 6365540
Cyto8D3
CID 2729615
2,2'-Ethylenebis(6-(bromomethyl)-4-benzoquinone)
CID 135856

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3,6-dioxocyclohexa-1,4-dien-1-yl)hexyl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[6-(3,6-dioxocyclohexa-1,4-dien-1-yl)hexyl]cyclohexa-2,5-diene-1,4-dione (CID 2729485) is 2-[6-(3,6-dioxocyclohexa-1,4-dien-1-yl)hexyl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[6-(3,6-dioxocyclohexa-1,4-dien-1-yl)hexyl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[6-(3,6-dioxocyclohexa-1,4-dien-1-yl)hexyl]cyclohexa-2,5-diene-1,4-dione is O=C1C=CC(=O)C(CCCCCCC2=CC(=O)C=CC2=O)=C1.
What is the InChIKey of 2-[6-(3,6-dioxocyclohexa-1,4-dien-1-yl)hexyl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is QMALBHPXVWGLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4/c19-15-7-9-17(21)13(11-15)5-3-1-2-4-6-14-12-16(20)8-10-18(14)22/h7-12H,1-6H2.
What are the key properties of 2-[6-(3,6-dioxocyclohexa-1,4-dien-1-yl)hexyl]cyclohexa-2,5-diene-1,4-dione?
2-[6-(3,6-dioxocyclohexa-1,4-dien-1-yl)hexyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 298.34 g/mol, XLogP of 2.60, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3,6-dioxocyclohexa-1,4-dien-1-yl)hexyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 2729485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).