1-O-[2-(1-adamantyl)ethyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate

C20H29F3O4 — CID 91715244

IUPAC1-O-[2-(1-adamantyl)ethyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
SMILESCC(OC(=O)CCCC(=O)OCCC12CC3CC(CC(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C20H29F3O4/c1-13(20(21,22)23)27-18(25)4-2-3-17(24)26-6-5-19-10-14-7-15(11-19)9-16(8-14)12-19/h13-16H,2-12H2,1H3
InChIKeyNDWCMKIKTVMUDZ-UHFFFAOYSA-N
MW390.44 g/mol
LogP4.80
Rot. Bonds8

About 1-O-[2-(1-adamantyl)ethyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate

1-O-[2-(1-adamantyl)ethyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate (PubChem CID 91715244) has the molecular formula C20H29F3O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is 1-O-[2-(1-adamantyl)ethyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate.

Molecular Properties

Compound Name1-O-[2-(1-adamantyl)ethyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
PubChem CID91715244
Molecular FormulaC20H29F3O4
Molecular Weight390.44 g/mol
Exact Mass390.20
IUPAC Name1-O-[2-(1-adamantyl)ethyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
SMILESCC(OC(=O)CCCC(=O)OCCC12CC3CC(CC(C3)C1)C2)C(F)(F)F
InChIInChI=1S/C20H29F3O4/c1-13(20(21,22)23)27-18(25)4-2-3-17(24)26-6-5-19-10-14-7-15(11-19)9-16(8-14)12-19/h13-16H,2-12H2,1H3
InChIKeyNDWCMKIKTVMUDZ-UHFFFAOYSA-N
XLogP4.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-O-[2-(1-adamantyl)ethyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-(1-adamantyl)ethyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The IUPAC name of 1-O-[2-(1-adamantyl)ethyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate (CID 91715244) is 1-O-[2-(1-adamantyl)ethyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate.
What is the SMILES notation for 1-O-[2-(1-adamantyl)ethyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The canonical SMILES for 1-O-[2-(1-adamantyl)ethyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate is CC(OC(=O)CCCC(=O)OCCC12CC3CC(CC(C3)C1)C2)C(F)(F)F.
What is the InChIKey of 1-O-[2-(1-adamantyl)ethyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The InChIKey is NDWCMKIKTVMUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F3O4/c1-13(20(21,22)23)27-18(25)4-2-3-17(24)26-6-5-19-10-14-7-15(11-19)9-16(8-14)12-19/h13-16H,2-12H2,1H3.
What are the key properties of 1-O-[2-(1-adamantyl)ethyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
1-O-[2-(1-adamantyl)ethyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate has a molecular weight of 390.44 g/mol, XLogP of 4.80, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-(1-adamantyl)ethyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate is sourced from PubChem (CID 91715244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).