1-O-(1-adamantyl) 5-O-(2-methyl-2-adamantyl) 4-ethyl-2-methyl-2,4-bis(trifluoromethyl)pentanedioate

C31H42F6O4 — CID 21020805

IUPAC1-O-(1-adamantyl) 5-O-(2-methyl-2-adamantyl) 4-ethyl-2-methyl-2,4-bis(trifluoromethyl)pentanedioate
SMILESCCC(CC(C)(C(=O)OC12CC3CC(CC(C3)C1)C2)C(F)(F)F)(C(=O)OC1(C)C2CC3CC(C2)CC1C3)C(F)(F)F
InChIInChI=1S/C31H42F6O4/c1-4-29(31(35,36)37,25(39)40-27(3)22-9-17-5-18(11-22)12-23(27)10-17)16-26(2,30(32,33)34)24(38)41-28-13-19-6-20(14-28)8-21(7-19)15-28/h17-23H,4-16H2,1-3H3
InChIKeyIUDFRFUJMVWNDV-UHFFFAOYSA-N
MW592.66 g/mol
LogP8.17
Rot. Bonds7

About 1-O-(1-adamantyl) 5-O-(2-methyl-2-adamantyl) 4-ethyl-2-methyl-2,4-bis(trifluoromethyl)pentanedioate

1-O-(1-adamantyl) 5-O-(2-methyl-2-adamantyl) 4-ethyl-2-methyl-2,4-bis(trifluoromethyl)pentanedioate (PubChem CID 21020805) has the molecular formula C31H42F6O4 and a molecular weight of 592.66 g/mol. Its IUPAC name is 1-O-(1-adamantyl) 5-O-(2-methyl-2-adamantyl) 4-ethyl-2-methyl-2,4-bis(trifluoromethyl)pentanedioate.

Molecular Properties

Compound Name1-O-(1-adamantyl) 5-O-(2-methyl-2-adamantyl) 4-ethyl-2-methyl-2,4-bis(trifluoromethyl)pentanedioate
PubChem CID21020805
Molecular FormulaC31H42F6O4
Molecular Weight592.66 g/mol
Exact Mass592.30
IUPAC Name1-O-(1-adamantyl) 5-O-(2-methyl-2-adamantyl) 4-ethyl-2-methyl-2,4-bis(trifluoromethyl)pentanedioate
SMILESCCC(CC(C)(C(=O)OC12CC3CC(CC(C3)C1)C2)C(F)(F)F)(C(=O)OC1(C)C2CC3CC(C2)CC1C3)C(F)(F)F
InChIInChI=1S/C31H42F6O4/c1-4-29(31(35,36)37,25(39)40-27(3)22-9-17-5-18(11-22)12-23(27)10-17)16-26(2,30(32,33)34)24(38)41-28-13-19-6-20(14-28)8-21(7-19)15-28/h17-23H,4-16H2,1-3H3
InChIKeyIUDFRFUJMVWNDV-UHFFFAOYSA-N
XLogP8.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.66
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-O-(1-adamantyl) 5-O-(2-methyl-2-adamantyl) 4-ethyl-2-methyl-2,4-bis(trifluoromethyl)pentanedioate?
The IUPAC name of 1-O-(1-adamantyl) 5-O-(2-methyl-2-adamantyl) 4-ethyl-2-methyl-2,4-bis(trifluoromethyl)pentanedioate (CID 21020805) is 1-O-(1-adamantyl) 5-O-(2-methyl-2-adamantyl) 4-ethyl-2-methyl-2,4-bis(trifluoromethyl)pentanedioate.
What is the SMILES notation for 1-O-(1-adamantyl) 5-O-(2-methyl-2-adamantyl) 4-ethyl-2-methyl-2,4-bis(trifluoromethyl)pentanedioate?
The canonical SMILES for 1-O-(1-adamantyl) 5-O-(2-methyl-2-adamantyl) 4-ethyl-2-methyl-2,4-bis(trifluoromethyl)pentanedioate is CCC(CC(C)(C(=O)OC12CC3CC(CC(C3)C1)C2)C(F)(F)F)(C(=O)OC1(C)C2CC3CC(C2)CC1C3)C(F)(F)F.
What is the InChIKey of 1-O-(1-adamantyl) 5-O-(2-methyl-2-adamantyl) 4-ethyl-2-methyl-2,4-bis(trifluoromethyl)pentanedioate?
The InChIKey is IUDFRFUJMVWNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42F6O4/c1-4-29(31(35,36)37,25(39)40-27(3)22-9-17-5-18(11-22)12-23(27)10-17)16-26(2,30(32,33)34)24(38)41-28-13-19-6-20(14-28)8-21(7-19)15-28/h17-23H,4-16H2,1-3H3.
What are the key properties of 1-O-(1-adamantyl) 5-O-(2-methyl-2-adamantyl) 4-ethyl-2-methyl-2,4-bis(trifluoromethyl)pentanedioate?
1-O-(1-adamantyl) 5-O-(2-methyl-2-adamantyl) 4-ethyl-2-methyl-2,4-bis(trifluoromethyl)pentanedioate has a molecular weight of 592.66 g/mol, XLogP of 8.17, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(1-adamantyl) 5-O-(2-methyl-2-adamantyl) 4-ethyl-2-methyl-2,4-bis(trifluoromethyl)pentanedioate is sourced from PubChem (CID 21020805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).