2-[2-(2,4-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl]-3,6-dimethyl-5-(9,9,9-trifluorononyl)cyclohexa-2,5-diene-1,4-dione

C27H33F3O4 — CID 129281056

IUPAC2-[2-(2,4-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl]-3,6-dimethyl-5-(9,9,9-trifluorononyl)cyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC(=O)C(CCC2=C(C)C(=O)C(CCCCCCCCC(F)(F)F)=C(C)C2=O)=C(C)C1=O
InChIInChI=1S/C27H33F3O4/c1-16-15-23(31)20(17(2)24(16)32)12-13-22-19(4)25(33)21(18(3)26(22)34)11-9-7-5-6-8-10-14-27(28,29)30/h15H,5-14H2,1-4H3
InChIKeyPDKGEWISFZAMOX-UHFFFAOYSA-N
MW478.55 g/mol
LogP6.65
Rot. Bonds11

About 2-[2-(2,4-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl]-3,6-dimethyl-5-(9,9,9-trifluorononyl)cyclohexa-2,5-diene-1,4-dione

2-[2-(2,4-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl]-3,6-dimethyl-5-(9,9,9-trifluorononyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 129281056) has the molecular formula C27H33F3O4 and a molecular weight of 478.55 g/mol. Its IUPAC name is 2-[2-(2,4-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl]-3,6-dimethyl-5-(9,9,9-trifluorononyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[2-(2,4-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl]-3,6-dimethyl-5-(9,9,9-trifluorononyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID129281056
Molecular FormulaC27H33F3O4
Molecular Weight478.55 g/mol
Exact Mass478.23
IUPAC Name2-[2-(2,4-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl]-3,6-dimethyl-5-(9,9,9-trifluorononyl)cyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC(=O)C(CCC2=C(C)C(=O)C(CCCCCCCCC(F)(F)F)=C(C)C2=O)=C(C)C1=O
InChIInChI=1S/C27H33F3O4/c1-16-15-23(31)20(17(2)24(16)32)12-13-22-19(4)25(33)21(18(3)26(22)34)11-9-7-5-6-8-10-14-27(28,29)30/h15H,5-14H2,1-4H3
InChIKeyPDKGEWISFZAMOX-UHFFFAOYSA-N
XLogP6.65
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.55
LogP ≤ 56.65
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl]-3,6-dimethyl-5-(9,9,9-trifluorononyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[2-(2,4-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl]-3,6-dimethyl-5-(9,9,9-trifluorononyl)cyclohexa-2,5-diene-1,4-dione (CID 129281056) is 2-[2-(2,4-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl]-3,6-dimethyl-5-(9,9,9-trifluorononyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[2-(2,4-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl]-3,6-dimethyl-5-(9,9,9-trifluorononyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[2-(2,4-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl]-3,6-dimethyl-5-(9,9,9-trifluorononyl)cyclohexa-2,5-diene-1,4-dione is CC1=CC(=O)C(CCC2=C(C)C(=O)C(CCCCCCCCC(F)(F)F)=C(C)C2=O)=C(C)C1=O.
What is the InChIKey of 2-[2-(2,4-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl]-3,6-dimethyl-5-(9,9,9-trifluorononyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is PDKGEWISFZAMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3O4/c1-16-15-23(31)20(17(2)24(16)32)12-13-22-19(4)25(33)21(18(3)26(22)34)11-9-7-5-6-8-10-14-27(28,29)30/h15H,5-14H2,1-4H3.
What are the key properties of 2-[2-(2,4-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl]-3,6-dimethyl-5-(9,9,9-trifluorononyl)cyclohexa-2,5-diene-1,4-dione?
2-[2-(2,4-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl]-3,6-dimethyl-5-(9,9,9-trifluorononyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 478.55 g/mol, XLogP of 6.65, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)ethyl]-3,6-dimethyl-5-(9,9,9-trifluorononyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 129281056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).