2-[difluoro(4,4,6-trimethylhepta-2,5-dien-2-yloxy)methyl]-7-ethyl-5,7-dimethylcyclohepta-1,3,5-triene

C22H32F2O — CID 123791838

IUPAC2-[difluoro(4,4,6-trimethylhepta-2,5-dien-2-yloxy)methyl]-7-ethyl-5,7-dimethylcyclohepta-1,3,5-triene
SMILESCCC1(C)C=C(C)C=CC(C(F)(F)OC(C)=CC(C)(C)C=C(C)C)=C1
InChIInChI=1S/C22H32F2O/c1-9-21(8)13-17(4)10-11-19(15-21)22(23,24)25-18(5)14-20(6,7)12-16(2)3/h10-15H,9H2,1-8H3
InChIKeyDDASFZRLPIAEPN-UHFFFAOYSA-N
MW350.49 g/mol
LogP7.35
Rot. Bonds6

About 2-[difluoro(4,4,6-trimethylhepta-2,5-dien-2-yloxy)methyl]-7-ethyl-5,7-dimethylcyclohepta-1,3,5-triene

2-[difluoro(4,4,6-trimethylhepta-2,5-dien-2-yloxy)methyl]-7-ethyl-5,7-dimethylcyclohepta-1,3,5-triene (PubChem CID 123791838) has the molecular formula C22H32F2O and a molecular weight of 350.49 g/mol. Its IUPAC name is 2-[difluoro(4,4,6-trimethylhepta-2,5-dien-2-yloxy)methyl]-7-ethyl-5,7-dimethylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Name2-[difluoro(4,4,6-trimethylhepta-2,5-dien-2-yloxy)methyl]-7-ethyl-5,7-dimethylcyclohepta-1,3,5-triene
PubChem CID123791838
Molecular FormulaC22H32F2O
Molecular Weight350.49 g/mol
Exact Mass350.24
IUPAC Name2-[difluoro(4,4,6-trimethylhepta-2,5-dien-2-yloxy)methyl]-7-ethyl-5,7-dimethylcyclohepta-1,3,5-triene
SMILESCCC1(C)C=C(C)C=CC(C(F)(F)OC(C)=CC(C)(C)C=C(C)C)=C1
InChIInChI=1S/C22H32F2O/c1-9-21(8)13-17(4)10-11-19(15-21)22(23,24)25-18(5)14-20(6,7)12-16(2)3/h10-15H,9H2,1-8H3
InChIKeyDDASFZRLPIAEPN-UHFFFAOYSA-N
XLogP7.35
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.49
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[difluoro(4,4,6-trimethylhepta-2,5-dien-2-yloxy)methyl]-7-ethyl-5,7-dimethylcyclohepta-1,3,5-triene?
The IUPAC name of 2-[difluoro(4,4,6-trimethylhepta-2,5-dien-2-yloxy)methyl]-7-ethyl-5,7-dimethylcyclohepta-1,3,5-triene (CID 123791838) is 2-[difluoro(4,4,6-trimethylhepta-2,5-dien-2-yloxy)methyl]-7-ethyl-5,7-dimethylcyclohepta-1,3,5-triene.
What is the SMILES notation for 2-[difluoro(4,4,6-trimethylhepta-2,5-dien-2-yloxy)methyl]-7-ethyl-5,7-dimethylcyclohepta-1,3,5-triene?
The canonical SMILES for 2-[difluoro(4,4,6-trimethylhepta-2,5-dien-2-yloxy)methyl]-7-ethyl-5,7-dimethylcyclohepta-1,3,5-triene is CCC1(C)C=C(C)C=CC(C(F)(F)OC(C)=CC(C)(C)C=C(C)C)=C1.
What is the InChIKey of 2-[difluoro(4,4,6-trimethylhepta-2,5-dien-2-yloxy)methyl]-7-ethyl-5,7-dimethylcyclohepta-1,3,5-triene?
The InChIKey is DDASFZRLPIAEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F2O/c1-9-21(8)13-17(4)10-11-19(15-21)22(23,24)25-18(5)14-20(6,7)12-16(2)3/h10-15H,9H2,1-8H3.
What are the key properties of 2-[difluoro(4,4,6-trimethylhepta-2,5-dien-2-yloxy)methyl]-7-ethyl-5,7-dimethylcyclohepta-1,3,5-triene?
2-[difluoro(4,4,6-trimethylhepta-2,5-dien-2-yloxy)methyl]-7-ethyl-5,7-dimethylcyclohepta-1,3,5-triene has a molecular weight of 350.49 g/mol, XLogP of 7.35, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[difluoro(4,4,6-trimethylhepta-2,5-dien-2-yloxy)methyl]-7-ethyl-5,7-dimethylcyclohepta-1,3,5-triene is sourced from PubChem (CID 123791838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).