1-(2,5-dimethyloctoxy)-4-ethyl-5,6-difluorocyclohexa-1,3-diene

C18H30F2O — CID 145312705

IUPAC1-(2,5-dimethyloctoxy)-4-ethyl-5,6-difluorocyclohexa-1,3-diene
SMILESCCCC(C)CCC(C)COC1=CC=C(CC)C(F)C1F
InChIInChI=1S/C18H30F2O/c1-5-7-13(3)8-9-14(4)12-21-16-11-10-15(6-2)17(19)18(16)20/h10-11,13-14,17-18H,5-9,12H2,1-4H3
InChIKeyCYAKCWKQYVAZBB-UHFFFAOYSA-N
MW300.43 g/mol
LogP5.77
Rot. Bonds9

About 1-(2,5-dimethyloctoxy)-4-ethyl-5,6-difluorocyclohexa-1,3-diene

1-(2,5-dimethyloctoxy)-4-ethyl-5,6-difluorocyclohexa-1,3-diene (PubChem CID 145312705) has the molecular formula C18H30F2O and a molecular weight of 300.43 g/mol. Its IUPAC name is 1-(2,5-dimethyloctoxy)-4-ethyl-5,6-difluorocyclohexa-1,3-diene.

Molecular Properties

Compound Name1-(2,5-dimethyloctoxy)-4-ethyl-5,6-difluorocyclohexa-1,3-diene
PubChem CID145312705
Molecular FormulaC18H30F2O
Molecular Weight300.43 g/mol
Exact Mass300.23
IUPAC Name1-(2,5-dimethyloctoxy)-4-ethyl-5,6-difluorocyclohexa-1,3-diene
SMILESCCCC(C)CCC(C)COC1=CC=C(CC)C(F)C1F
InChIInChI=1S/C18H30F2O/c1-5-7-13(3)8-9-14(4)12-21-16-11-10-15(6-2)17(19)18(16)20/h10-11,13-14,17-18H,5-9,12H2,1-4H3
InChIKeyCYAKCWKQYVAZBB-UHFFFAOYSA-N
XLogP5.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.43
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethyloctoxy)-4-ethyl-5,6-difluorocyclohexa-1,3-diene?
The IUPAC name of 1-(2,5-dimethyloctoxy)-4-ethyl-5,6-difluorocyclohexa-1,3-diene (CID 145312705) is 1-(2,5-dimethyloctoxy)-4-ethyl-5,6-difluorocyclohexa-1,3-diene.
What is the SMILES notation for 1-(2,5-dimethyloctoxy)-4-ethyl-5,6-difluorocyclohexa-1,3-diene?
The canonical SMILES for 1-(2,5-dimethyloctoxy)-4-ethyl-5,6-difluorocyclohexa-1,3-diene is CCCC(C)CCC(C)COC1=CC=C(CC)C(F)C1F.
What is the InChIKey of 1-(2,5-dimethyloctoxy)-4-ethyl-5,6-difluorocyclohexa-1,3-diene?
The InChIKey is CYAKCWKQYVAZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30F2O/c1-5-7-13(3)8-9-14(4)12-21-16-11-10-15(6-2)17(19)18(16)20/h10-11,13-14,17-18H,5-9,12H2,1-4H3.
What are the key properties of 1-(2,5-dimethyloctoxy)-4-ethyl-5,6-difluorocyclohexa-1,3-diene?
1-(2,5-dimethyloctoxy)-4-ethyl-5,6-difluorocyclohexa-1,3-diene has a molecular weight of 300.43 g/mol, XLogP of 5.77, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethyloctoxy)-4-ethyl-5,6-difluorocyclohexa-1,3-diene is sourced from PubChem (CID 145312705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).