2-[8-(2,2-difluoropropoxy)octyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

C20H30F2O3 — CID 147033652

IUPAC2-[8-(2,2-difluoropropoxy)octyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CCCCCCCCOCC(C)(F)F)=C(C)C1=O
InChIInChI=1S/C20H30F2O3/c1-14-15(2)19(24)17(16(3)18(14)23)11-9-7-5-6-8-10-12-25-13-20(4,21)22/h5-13H2,1-4H3
InChIKeyAYBRUDKYNUSCIC-UHFFFAOYSA-N
MW356.45 g/mol
LogP5.19
Rot. Bonds11

About 2-[8-(2,2-difluoropropoxy)octyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

2-[8-(2,2-difluoropropoxy)octyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (PubChem CID 147033652) has the molecular formula C20H30F2O3 and a molecular weight of 356.45 g/mol. Its IUPAC name is 2-[8-(2,2-difluoropropoxy)octyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[8-(2,2-difluoropropoxy)octyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
PubChem CID147033652
Molecular FormulaC20H30F2O3
Molecular Weight356.45 g/mol
Exact Mass356.22
IUPAC Name2-[8-(2,2-difluoropropoxy)octyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CCCCCCCCOCC(C)(F)F)=C(C)C1=O
InChIInChI=1S/C20H30F2O3/c1-14-15(2)19(24)17(16(3)18(14)23)11-9-7-5-6-8-10-12-25-13-20(4,21)22/h5-13H2,1-4H3
InChIKeyAYBRUDKYNUSCIC-UHFFFAOYSA-N
XLogP5.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.45
LogP ≤ 55.19
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 2-[8-(2,2-difluoropropoxy)octyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[8-(2,2-difluoropropoxy)octyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (CID 147033652) is 2-[8-(2,2-difluoropropoxy)octyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[8-(2,2-difluoropropoxy)octyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[8-(2,2-difluoropropoxy)octyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is CC1=C(C)C(=O)C(CCCCCCCCOCC(C)(F)F)=C(C)C1=O.
What is the InChIKey of 2-[8-(2,2-difluoropropoxy)octyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is AYBRUDKYNUSCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F2O3/c1-14-15(2)19(24)17(16(3)18(14)23)11-9-7-5-6-8-10-12-25-13-20(4,21)22/h5-13H2,1-4H3.
What are the key properties of 2-[8-(2,2-difluoropropoxy)octyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
2-[8-(2,2-difluoropropoxy)octyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 356.45 g/mol, XLogP of 5.19, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(2,2-difluoropropoxy)octyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 147033652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).