1-O-(2-adamantyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate

C17H23F3O4 — CID 91714795

IUPAC1-O-(2-adamantyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
SMILESCC(OC(=O)CCC(=O)OC1C2CC3CC(C2)CC1C3)C(F)(F)F
InChIInChI=1S/C17H23F3O4/c1-9(17(18,19)20)23-14(21)2-3-15(22)24-16-12-5-10-4-11(7-12)8-13(16)6-10/h9-13,16H,2-8H2,1H3
InChIKeyLRMRJPJOMJVPLJ-UHFFFAOYSA-N
MW348.36 g/mol
LogP3.63
Rot. Bonds5

About 1-O-(2-adamantyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate

1-O-(2-adamantyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate (PubChem CID 91714795) has the molecular formula C17H23F3O4 and a molecular weight of 348.36 g/mol. Its IUPAC name is 1-O-(2-adamantyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate.

Molecular Properties

Compound Name1-O-(2-adamantyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
PubChem CID91714795
Molecular FormulaC17H23F3O4
Molecular Weight348.36 g/mol
Exact Mass348.15
IUPAC Name1-O-(2-adamantyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
SMILESCC(OC(=O)CCC(=O)OC1C2CC3CC(C2)CC1C3)C(F)(F)F
InChIInChI=1S/C17H23F3O4/c1-9(17(18,19)20)23-14(21)2-3-15(22)24-16-12-5-10-4-11(7-12)8-13(16)6-10/h9-13,16H,2-8H2,1H3
InChIKeyLRMRJPJOMJVPLJ-UHFFFAOYSA-N
XLogP3.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-O-(2-adamantyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
The IUPAC name of 1-O-(2-adamantyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate (CID 91714795) is 1-O-(2-adamantyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate.
What is the SMILES notation for 1-O-(2-adamantyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
The canonical SMILES for 1-O-(2-adamantyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate is CC(OC(=O)CCC(=O)OC1C2CC3CC(C2)CC1C3)C(F)(F)F.
What is the InChIKey of 1-O-(2-adamantyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
The InChIKey is LRMRJPJOMJVPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3O4/c1-9(17(18,19)20)23-14(21)2-3-15(22)24-16-12-5-10-4-11(7-12)8-13(16)6-10/h9-13,16H,2-8H2,1H3.
What are the key properties of 1-O-(2-adamantyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
1-O-(2-adamantyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate has a molecular weight of 348.36 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-adamantyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate is sourced from PubChem (CID 91714795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).