1-O-(2,2-dimethylpropyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate

C13H21F3O4 — CID 91734260

IUPAC1-O-(2,2-dimethylpropyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
SMILESCC(OC(=O)CCCC(=O)OCC(C)(C)C)C(F)(F)F
InChIInChI=1S/C13H21F3O4/c1-9(13(14,15)16)20-11(18)7-5-6-10(17)19-8-12(2,3)4/h9H,5-8H2,1-4H3
InChIKeyHSHBFZWBLPTFQT-UHFFFAOYSA-N
MW298.30 g/mol
LogP3.24
Rot. Bonds6

About 1-O-(2,2-dimethylpropyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate

1-O-(2,2-dimethylpropyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate (PubChem CID 91734260) has the molecular formula C13H21F3O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is 1-O-(2,2-dimethylpropyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate.

Molecular Properties

Compound Name1-O-(2,2-dimethylpropyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
PubChem CID91734260
Molecular FormulaC13H21F3O4
Molecular Weight298.30 g/mol
Exact Mass298.14
IUPAC Name1-O-(2,2-dimethylpropyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
SMILESCC(OC(=O)CCCC(=O)OCC(C)(C)C)C(F)(F)F
InChIInChI=1S/C13H21F3O4/c1-9(13(14,15)16)20-11(18)7-5-6-10(17)19-8-12(2,3)4/h9H,5-8H2,1-4H3
InChIKeyHSHBFZWBLPTFQT-UHFFFAOYSA-N
XLogP3.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-O-(2,2-dimethylpropyl) 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

Related Compounds

CID 9874
CID 9874
CID 96330
CID 96330
CID 142601676
CID 142601676
CID 20455495
CID 20455495
CID 91692289
CID 91692289
CID 91692301
CID 91692301
CID 91693653
CID 91693653
CID 91695589
CID 91695589
CID 91709507
CID 91709507
CID 91709508
CID 91709508
CID 91709509
CID 91709509
CID 91723682
CID 91723682

Frequently Asked Questions

What is the IUPAC name of 1-O-(2,2-dimethylpropyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The IUPAC name of 1-O-(2,2-dimethylpropyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate (CID 91734260) is 1-O-(2,2-dimethylpropyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate.
What is the SMILES notation for 1-O-(2,2-dimethylpropyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The canonical SMILES for 1-O-(2,2-dimethylpropyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate is CC(OC(=O)CCCC(=O)OCC(C)(C)C)C(F)(F)F.
What is the InChIKey of 1-O-(2,2-dimethylpropyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The InChIKey is HSHBFZWBLPTFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3O4/c1-9(13(14,15)16)20-11(18)7-5-6-10(17)19-8-12(2,3)4/h9H,5-8H2,1-4H3.
What are the key properties of 1-O-(2,2-dimethylpropyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
1-O-(2,2-dimethylpropyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate has a molecular weight of 298.30 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2,2-dimethylpropyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate is sourced from PubChem (CID 91734260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).