4-O-hexan-3-yl 1-O-(1,1,1-trifluoropropan-2-yl) butanedioate

C13H21F3O4 — CID 91732357

IUPAC4-O-hexan-3-yl 1-O-(1,1,1-trifluoropropan-2-yl) butanedioate
SMILESCCCC(CC)OC(=O)CCC(=O)OC(C)C(F)(F)F
InChIInChI=1S/C13H21F3O4/c1-4-6-10(5-2)20-12(18)8-7-11(17)19-9(3)13(14,15)16/h9-10H,4-8H2,1-3H3
InChIKeyNLUMOLXVYBSFOW-UHFFFAOYSA-N
MW298.30 g/mol
LogP3.38
Rot. Bonds8

About 4-O-hexan-3-yl 1-O-(1,1,1-trifluoropropan-2-yl) butanedioate

4-O-hexan-3-yl 1-O-(1,1,1-trifluoropropan-2-yl) butanedioate (PubChem CID 91732357) has the molecular formula C13H21F3O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is 4-O-hexan-3-yl 1-O-(1,1,1-trifluoropropan-2-yl) butanedioate.

Molecular Properties

Compound Name4-O-hexan-3-yl 1-O-(1,1,1-trifluoropropan-2-yl) butanedioate
PubChem CID91732357
Molecular FormulaC13H21F3O4
Molecular Weight298.30 g/mol
Exact Mass298.14
IUPAC Name4-O-hexan-3-yl 1-O-(1,1,1-trifluoropropan-2-yl) butanedioate
SMILESCCCC(CC)OC(=O)CCC(=O)OC(C)C(F)(F)F
InChIInChI=1S/C13H21F3O4/c1-4-6-10(5-2)20-12(18)8-7-11(17)19-9(3)13(14,15)16/h9-10H,4-8H2,1-3H3
InChIKeyNLUMOLXVYBSFOW-UHFFFAOYSA-N
XLogP3.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-O-hexan-3-yl 1-O-(1,1,1-trifluoropropan-2-yl) butanedioate 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 4-O-hexan-3-yl 1-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
The IUPAC name of 4-O-hexan-3-yl 1-O-(1,1,1-trifluoropropan-2-yl) butanedioate (CID 91732357) is 4-O-hexan-3-yl 1-O-(1,1,1-trifluoropropan-2-yl) butanedioate.
What is the SMILES notation for 4-O-hexan-3-yl 1-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
The canonical SMILES for 4-O-hexan-3-yl 1-O-(1,1,1-trifluoropropan-2-yl) butanedioate is CCCC(CC)OC(=O)CCC(=O)OC(C)C(F)(F)F.
What is the InChIKey of 4-O-hexan-3-yl 1-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
The InChIKey is NLUMOLXVYBSFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3O4/c1-4-6-10(5-2)20-12(18)8-7-11(17)19-9(3)13(14,15)16/h9-10H,4-8H2,1-3H3.
What are the key properties of 4-O-hexan-3-yl 1-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
4-O-hexan-3-yl 1-O-(1,1,1-trifluoropropan-2-yl) butanedioate has a molecular weight of 298.30 g/mol, XLogP of 3.38, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-hexan-3-yl 1-O-(1,1,1-trifluoropropan-2-yl) butanedioate is sourced from PubChem (CID 91732357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).