2,3,5-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-(9,9,9-trifluorononyl)cyclohexa-2,5-diene-1,4-dione

C27H35F3O4 — CID 160675968

IUPAC2,3,5-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-(9,9,9-trifluorononyl)cyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CCCCCCCCC(F)(F)F)=C(C)C1=O.CC1=CC(=O)C(C)=C(C)C1=O
InChIInChI=1S/C18H25F3O2.C9H10O2/c1-12-13(2)17(23)15(14(3)16(12)22)10-8-6-4-5-7-9-11-18(19,20)21;1-5-4-8(10)6(2)7(3)9(5)11/h4-11H2,1-3H3;4H,1-3H3
InChIKeyRNNLPQBZMIMDDW-UHFFFAOYSA-N
MW480.57 g/mol
LogP6.90
Rot. Bonds8

About 2,3,5-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-(9,9,9-trifluorononyl)cyclohexa-2,5-diene-1,4-dione

2,3,5-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-(9,9,9-trifluorononyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 160675968) has the molecular formula C27H35F3O4 and a molecular weight of 480.57 g/mol. Its IUPAC name is 2,3,5-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-(9,9,9-trifluorononyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,3,5-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-(9,9,9-trifluorononyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID160675968
Molecular FormulaC27H35F3O4
Molecular Weight480.57 g/mol
Exact Mass480.25
IUPAC Name2,3,5-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-(9,9,9-trifluorononyl)cyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CCCCCCCCC(F)(F)F)=C(C)C1=O.CC1=CC(=O)C(C)=C(C)C1=O
InChIInChI=1S/C18H25F3O2.C9H10O2/c1-12-13(2)17(23)15(14(3)16(12)22)10-8-6-4-5-7-9-11-18(19,20)21;1-5-4-8(10)6(2)7(3)9(5)11/h4-11H2,1-3H3;4H,1-3H3
InChIKeyRNNLPQBZMIMDDW-UHFFFAOYSA-N
XLogP6.90
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.57
LogP ≤ 56.90
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 2,3,5-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-(9,9,9-trifluorononyl)cyclohexa-2,5-diene-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,4-Naphthalenedione, 5,8-dihydro-6-(4-methyl-3-pentenyl)-
CID 10060286
Decylplastoquinone
CID 5158539
Cyto8D3
CID 2729615
2-Undecylcyclohexa-2,5-diene-1,4-dione
CID 85829246
2-[6-(3,6-Dioxocyclohexa-1,4-dien-1-yl)hexyl]cyclohexa-2,5-diene-1,4-dione
CID 2729485
2-[3-(3,6-Dioxocyclohexa-1,4-dien-1-yl)propyl]-5-methylcyclohexa-2,5-diene-1,4-dione
CID 2729491
4,4,4-Trifluoro-1-(1-cyclohexenyl)-1,3-butanedione
CID 18624089
2-Methyl-7-(4-methylpent-3-enyl)-5,8-dihydronaphthalene-1,4-dione
CID 44298164
1-(1-Cyclohexen-1-Yl)-2,2,2-Trifluoroethanone
CID 13843538
2-Methyl-5-[6-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexyl]cyclohexa-2,5-diene-1,4-dione
CID 2729616
Dioctylquinone
CID 10496837
3-n-Pentadecyl-1,4-benzoquinone
CID 10519627

Frequently Asked Questions

What is the IUPAC name of 2,3,5-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-(9,9,9-trifluorononyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,3,5-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-(9,9,9-trifluorononyl)cyclohexa-2,5-diene-1,4-dione (CID 160675968) is 2,3,5-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-(9,9,9-trifluorononyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,3,5-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-(9,9,9-trifluorononyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,3,5-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-(9,9,9-trifluorononyl)cyclohexa-2,5-diene-1,4-dione is CC1=C(C)C(=O)C(CCCCCCCCC(F)(F)F)=C(C)C1=O.CC1=CC(=O)C(C)=C(C)C1=O.
What is the InChIKey of 2,3,5-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-(9,9,9-trifluorononyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is RNNLPQBZMIMDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3O2.C9H10O2/c1-12-13(2)17(23)15(14(3)16(12)22)10-8-6-4-5-7-9-11-18(19,20)21;1-5-4-8(10)6(2)7(3)9(5)11/h4-11H2,1-3H3;4H,1-3H3.
What are the key properties of 2,3,5-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-(9,9,9-trifluorononyl)cyclohexa-2,5-diene-1,4-dione?
2,3,5-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-(9,9,9-trifluorononyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 480.57 g/mol, XLogP of 6.90, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trimethylcyclohexa-2,5-diene-1,4-dione;2,3,5-trimethyl-6-(9,9,9-trifluorononyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 160675968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).