1-O-(1-ethylcyclopropyl) 4-O-(2-methyl-2-adamantyl) 2,2,3,3-tetrafluorobutanedioate

C20H26F4O4 — CID 58372446

IUPAC1-O-(1-ethylcyclopropyl) 4-O-(2-methyl-2-adamantyl) 2,2,3,3-tetrafluorobutanedioate
SMILESCCC1(OC(=O)C(F)(F)C(F)(F)C(=O)OC2(C)C3CC4CC(C3)CC2C4)CC1
InChIInChI=1S/C20H26F4O4/c1-3-18(4-5-18)28-16(26)20(23,24)19(21,22)15(25)27-17(2)13-7-11-6-12(9-13)10-14(17)8-11/h11-14H,3-10H2,1-2H3
InChIKeyUKHPWWRIVPZALN-UHFFFAOYSA-N
MW406.42 g/mol
LogP4.50
Rot. Bonds6

About 1-O-(1-ethylcyclopropyl) 4-O-(2-methyl-2-adamantyl) 2,2,3,3-tetrafluorobutanedioate

1-O-(1-ethylcyclopropyl) 4-O-(2-methyl-2-adamantyl) 2,2,3,3-tetrafluorobutanedioate (PubChem CID 58372446) has the molecular formula C20H26F4O4 and a molecular weight of 406.42 g/mol. Its IUPAC name is 1-O-(1-ethylcyclopropyl) 4-O-(2-methyl-2-adamantyl) 2,2,3,3-tetrafluorobutanedioate.

Molecular Properties

Compound Name1-O-(1-ethylcyclopropyl) 4-O-(2-methyl-2-adamantyl) 2,2,3,3-tetrafluorobutanedioate
PubChem CID58372446
Molecular FormulaC20H26F4O4
Molecular Weight406.42 g/mol
Exact Mass406.18
IUPAC Name1-O-(1-ethylcyclopropyl) 4-O-(2-methyl-2-adamantyl) 2,2,3,3-tetrafluorobutanedioate
SMILESCCC1(OC(=O)C(F)(F)C(F)(F)C(=O)OC2(C)C3CC4CC(C3)CC2C4)CC1
InChIInChI=1S/C20H26F4O4/c1-3-18(4-5-18)28-16(26)20(23,24)19(21,22)15(25)27-17(2)13-7-11-6-12(9-13)10-14(17)8-11/h11-14H,3-10H2,1-2H3
InChIKeyUKHPWWRIVPZALN-UHFFFAOYSA-N
XLogP4.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(1-cyclopentylcyclohexyl) 2,2,3,3-tetrafluorobutanedioate;bis(1-ethylcyclohexyl) 2,2,3,3-tetrafluorobutanedioate;bis(1-ethylcyclopentyl) 2,2,3,3-tetrafluorobutanedioate;bis(1-methylcyclohexyl) 2,2,3,3-tetrafluorobutanedioate;1-O-cyclohexyl 4-O-(1-ethylcyclohexyl) 2,3-difluoro-2,3-bis(trifluoromethyl)butanedioate;1-O-(1-cyclopentylcyclohexyl) 4-O-(1-ethylcyclohexyl) 2,2,3,3-tetrafluorobutanedioate;1-O-(1-cyclopentylcyclopentyl) 4-O-(1-ethylcyclopentyl) 2,2,3,3-tetrafluorobutanedioate;1-O-cyclopentyl 4-O-(1-methylcyclopentyl) 2,2,3,3-tetrafluorobutanedioate;1-O-(1-ethylcyclopropyl) 4-O-(2-methyl-2-adamantyl) 2,2,3,3-tetrafluorobutanedioate;1-O-(1-methylcyclobutyl) 4-O-(1-methylcyclopentyl) 2,2,3,3-tetrafluorobutanedioate
CID 160691377
ethane;(2-methyl-2-adamantyl) 2-(trifluoromethyl)prop-2-enoate
CID 143714438
1-O-(1-cyclopentylcyclohexyl) 4-O-(1-ethylcyclohexyl) 2,2,3,3-tetrafluorobutanedioate
CID 58372407
(2-methyl-2-adamantyl) 3-iodo-2,2-dimethylpropanoate
CID 148630811
(2-methyl-2-adamantyl) 3,3-difluoro-2-oxobutanoate
CID 157132443
1,1-difluoro-2-[2-hydroxy-2-methyl-3-[(2-methyl-2-adamantyl)oxy]-3-oxopropoxy]-2-oxoethanesulfonic acid
CID 89409829
2-[[2-ethyl-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 88579287
chloro (2-methyl-2-adamantyl) carbonate
CID 166021529
[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(trifluoromethyl)prop-2-enoate
CID 58975618
5-O-tert-butyl 1-O-(2-methyl-2-adamantyl) 2-ethyl-2,4,4-trimethylpentanedioate
CID 54413953
(2-ethyl-2-adamantyl) 2-fluoro-2-methylbutanoate
CID 58823640
(2-methyl-2-adamantyl) 2-(aziridin-2-yl)-2-methylpropanoate
CID 126663985

Frequently Asked Questions

What is the IUPAC name of 1-O-(1-ethylcyclopropyl) 4-O-(2-methyl-2-adamantyl) 2,2,3,3-tetrafluorobutanedioate?
The IUPAC name of 1-O-(1-ethylcyclopropyl) 4-O-(2-methyl-2-adamantyl) 2,2,3,3-tetrafluorobutanedioate (CID 58372446) is 1-O-(1-ethylcyclopropyl) 4-O-(2-methyl-2-adamantyl) 2,2,3,3-tetrafluorobutanedioate.
What is the SMILES notation for 1-O-(1-ethylcyclopropyl) 4-O-(2-methyl-2-adamantyl) 2,2,3,3-tetrafluorobutanedioate?
The canonical SMILES for 1-O-(1-ethylcyclopropyl) 4-O-(2-methyl-2-adamantyl) 2,2,3,3-tetrafluorobutanedioate is CCC1(OC(=O)C(F)(F)C(F)(F)C(=O)OC2(C)C3CC4CC(C3)CC2C4)CC1.
What is the InChIKey of 1-O-(1-ethylcyclopropyl) 4-O-(2-methyl-2-adamantyl) 2,2,3,3-tetrafluorobutanedioate?
The InChIKey is UKHPWWRIVPZALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F4O4/c1-3-18(4-5-18)28-16(26)20(23,24)19(21,22)15(25)27-17(2)13-7-11-6-12(9-13)10-14(17)8-11/h11-14H,3-10H2,1-2H3.
What are the key properties of 1-O-(1-ethylcyclopropyl) 4-O-(2-methyl-2-adamantyl) 2,2,3,3-tetrafluorobutanedioate?
1-O-(1-ethylcyclopropyl) 4-O-(2-methyl-2-adamantyl) 2,2,3,3-tetrafluorobutanedioate has a molecular weight of 406.42 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(1-ethylcyclopropyl) 4-O-(2-methyl-2-adamantyl) 2,2,3,3-tetrafluorobutanedioate is sourced from PubChem (CID 58372446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).