2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-5-heptyl-1,3-dioxane

C21H29F7O3 — CID 56636330

IUPAC2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-5-heptyl-1,3-dioxane
SMILESCCCCCCCC1COC(C2=CCC(OC(F)(F)C(F)(F)C(F)(F)CF)C=C2)OC1
InChIInChI=1S/C21H29F7O3/c1-2-3-4-5-6-7-15-12-29-18(30-13-15)16-8-10-17(11-9-16)31-21(27,28)20(25,26)19(23,24)14-22/h8-10,15,17-18H,2-7,11-14H2,1H3
InChIKeyWATIHZNTFWYOSN-UHFFFAOYSA-N
MW462.45 g/mol
LogP6.44
Rot. Bonds12

About 2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-5-heptyl-1,3-dioxane

2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-5-heptyl-1,3-dioxane (PubChem CID 56636330) has the molecular formula C21H29F7O3 and a molecular weight of 462.45 g/mol. Its IUPAC name is 2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-5-heptyl-1,3-dioxane.

Molecular Properties

Compound Name2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-5-heptyl-1,3-dioxane
PubChem CID56636330
Molecular FormulaC21H29F7O3
Molecular Weight462.45 g/mol
Exact Mass462.20
IUPAC Name2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-5-heptyl-1,3-dioxane
SMILESCCCCCCCC1COC(C2=CCC(OC(F)(F)C(F)(F)C(F)(F)CF)C=C2)OC1
InChIInChI=1S/C21H29F7O3/c1-2-3-4-5-6-7-15-12-29-18(30-13-15)16-8-10-17(11-9-16)31-21(27,28)20(25,26)19(23,24)14-22/h8-10,15,17-18H,2-7,11-14H2,1H3
InChIKeyWATIHZNTFWYOSN-UHFFFAOYSA-N
XLogP6.44
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.45
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

5-decyl-2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
CID 56623730
2-(4-octylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
CID 56624612
5-decyl-2-[4-(trifluoromethoxy)phenyl]-1,3-dioxane
CID 19436142
5-heptyl-2-[4-(trifluoromethyl)phenyl]-1,3-dioxane
CID 19021195
5-hexyl-2-(4-octylcyclohexyl)cyclohexa-1,3-diene
CID 139627527
5-hexyl-2-[4-[4-(trifluoromethoxy)phenyl]cyclohex-3-en-1-yl]-1,3-dioxane
CID 167341455
5-[2-(4-decylcyclohexyl)ethyl]-2-(4-fluorophenyl)-1,3-dioxane
CID 70365347
2,5-bis(4-decylcyclohexyl)cyclohexa-1,3-diene
CID 139627557
5-(4-octylcyclohexyl)-2-(4-pentylcyclohexyl)cyclohexa-1,3-diene
CID 139627532
2-(4-bromophenyl)-5-pentyl-1,3-dioxane
CID 5194456
2-(4-butoxyphenyl)-5-heptyl-1,3-dioxane
CID 12924962
4-hexylcyclopentene
CID 10487053

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-5-heptyl-1,3-dioxane?
The IUPAC name of 2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-5-heptyl-1,3-dioxane (CID 56636330) is 2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-5-heptyl-1,3-dioxane.
What is the SMILES notation for 2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-5-heptyl-1,3-dioxane?
The canonical SMILES for 2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-5-heptyl-1,3-dioxane is CCCCCCCC1COC(C2=CCC(OC(F)(F)C(F)(F)C(F)(F)CF)C=C2)OC1.
What is the InChIKey of 2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-5-heptyl-1,3-dioxane?
The InChIKey is WATIHZNTFWYOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F7O3/c1-2-3-4-5-6-7-15-12-29-18(30-13-15)16-8-10-17(11-9-16)31-21(27,28)20(25,26)19(23,24)14-22/h8-10,15,17-18H,2-7,11-14H2,1H3.
What are the key properties of 2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-5-heptyl-1,3-dioxane?
2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-5-heptyl-1,3-dioxane has a molecular weight of 462.45 g/mol, XLogP of 6.44, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-5-heptyl-1,3-dioxane is sourced from PubChem (CID 56636330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).