3-decyl-5-methoxy-2-(trifluoromethyl)cyclohexa-2,5-diene-1,4-dione

C18H25F3O3 — CID 54316790

IUPAC3-decyl-5-methoxy-2-(trifluoromethyl)cyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCCCCC1=C(C(F)(F)F)C(=O)C=C(OC)C1=O
InChIInChI=1S/C18H25F3O3/c1-3-4-5-6-7-8-9-10-11-13-16(18(19,20)21)14(22)12-15(24-2)17(13)23/h12H,3-11H2,1-2H3
InChIKeySOUDTTPCQRPXKC-UHFFFAOYSA-N
MW346.39 g/mol
LogP5.06
Rot. Bonds10

About 3-decyl-5-methoxy-2-(trifluoromethyl)cyclohexa-2,5-diene-1,4-dione

3-decyl-5-methoxy-2-(trifluoromethyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 54316790) has the molecular formula C18H25F3O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is 3-decyl-5-methoxy-2-(trifluoromethyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name3-decyl-5-methoxy-2-(trifluoromethyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID54316790
Molecular FormulaC18H25F3O3
Molecular Weight346.39 g/mol
Exact Mass346.18
IUPAC Name3-decyl-5-methoxy-2-(trifluoromethyl)cyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCCCCC1=C(C(F)(F)F)C(=O)C=C(OC)C1=O
InChIInChI=1S/C18H25F3O3/c1-3-4-5-6-7-8-9-10-11-13-16(18(19,20)21)14(22)12-15(24-2)17(13)23/h12H,3-11H2,1-2H3
InChIKeySOUDTTPCQRPXKC-UHFFFAOYSA-N
XLogP5.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.39
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-decyl-5-methoxy-2-(trifluoromethyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 3-decyl-5-methoxy-2-(trifluoromethyl)cyclohexa-2,5-diene-1,4-dione (CID 54316790) is 3-decyl-5-methoxy-2-(trifluoromethyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 3-decyl-5-methoxy-2-(trifluoromethyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 3-decyl-5-methoxy-2-(trifluoromethyl)cyclohexa-2,5-diene-1,4-dione is CCCCCCCCCCC1=C(C(F)(F)F)C(=O)C=C(OC)C1=O.
What is the InChIKey of 3-decyl-5-methoxy-2-(trifluoromethyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is SOUDTTPCQRPXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3O3/c1-3-4-5-6-7-8-9-10-11-13-16(18(19,20)21)14(22)12-15(24-2)17(13)23/h12H,3-11H2,1-2H3.
What are the key properties of 3-decyl-5-methoxy-2-(trifluoromethyl)cyclohexa-2,5-diene-1,4-dione?
3-decyl-5-methoxy-2-(trifluoromethyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 346.39 g/mol, XLogP of 5.06, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-decyl-5-methoxy-2-(trifluoromethyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 54316790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).