2-[10-(2,2-difluoropropoxy)decyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

C22H34F2O3 — CID 159089093

IUPAC2-[10-(2,2-difluoropropoxy)decyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CCCCCCCCCCOCC(C)(F)F)=C(C)C1=O
InChIInChI=1S/C22H34F2O3/c1-16-17(2)21(26)19(18(3)20(16)25)13-11-9-7-5-6-8-10-12-14-27-15-22(4,23)24/h5-15H2,1-4H3
InChIKeyOHPJLCYQICFGLL-UHFFFAOYSA-N
MW384.51 g/mol
LogP5.97
Rot. Bonds13

About 2-[10-(2,2-difluoropropoxy)decyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

2-[10-(2,2-difluoropropoxy)decyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (PubChem CID 159089093) has the molecular formula C22H34F2O3 and a molecular weight of 384.51 g/mol. Its IUPAC name is 2-[10-(2,2-difluoropropoxy)decyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[10-(2,2-difluoropropoxy)decyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
PubChem CID159089093
Molecular FormulaC22H34F2O3
Molecular Weight384.51 g/mol
Exact Mass384.25
IUPAC Name2-[10-(2,2-difluoropropoxy)decyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CCCCCCCCCCOCC(C)(F)F)=C(C)C1=O
InChIInChI=1S/C22H34F2O3/c1-16-17(2)21(26)19(18(3)20(16)25)13-11-9-7-5-6-8-10-12-14-27-15-22(4,23)24/h5-15H2,1-4H3
InChIKeyOHPJLCYQICFGLL-UHFFFAOYSA-N
XLogP5.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.51
LogP ≤ 55.97
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-[10-(2,2-difluoropropoxy)decyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[10-(2,2-difluoropropoxy)decyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (CID 159089093) is 2-[10-(2,2-difluoropropoxy)decyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[10-(2,2-difluoropropoxy)decyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[10-(2,2-difluoropropoxy)decyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is CC1=C(C)C(=O)C(CCCCCCCCCCOCC(C)(F)F)=C(C)C1=O.
What is the InChIKey of 2-[10-(2,2-difluoropropoxy)decyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is OHPJLCYQICFGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34F2O3/c1-16-17(2)21(26)19(18(3)20(16)25)13-11-9-7-5-6-8-10-12-14-27-15-22(4,23)24/h5-15H2,1-4H3.
What are the key properties of 2-[10-(2,2-difluoropropoxy)decyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
2-[10-(2,2-difluoropropoxy)decyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 384.51 g/mol, XLogP of 5.97, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-(2,2-difluoropropoxy)decyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 159089093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).