1-O-(cyclohexylmethyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate

C15H22F4O4 — CID 91700749

IUPAC1-O-(cyclohexylmethyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
SMILESO=C(CCCC(=O)OCC(F)(F)C(F)F)OCC1CCCCC1
InChIInChI=1S/C15H22F4O4/c16-14(17)15(18,19)10-23-13(21)8-4-7-12(20)22-9-11-5-2-1-3-6-11/h11,14H,1-10H2
InChIKeyDYAVSACZYUFVCS-UHFFFAOYSA-N
MW342.33 g/mol
LogP3.72
Rot. Bonds9

About 1-O-(cyclohexylmethyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate

1-O-(cyclohexylmethyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate (PubChem CID 91700749) has the molecular formula C15H22F4O4 and a molecular weight of 342.33 g/mol. Its IUPAC name is 1-O-(cyclohexylmethyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate.

Molecular Properties

Compound Name1-O-(cyclohexylmethyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
PubChem CID91700749
Molecular FormulaC15H22F4O4
Molecular Weight342.33 g/mol
Exact Mass342.15
IUPAC Name1-O-(cyclohexylmethyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
SMILESO=C(CCCC(=O)OCC(F)(F)C(F)F)OCC1CCCCC1
InChIInChI=1S/C15H22F4O4/c16-14(17)15(18,19)10-23-13(21)8-4-7-12(20)22-9-11-5-2-1-3-6-11/h11,14H,1-10H2
InChIKeyDYAVSACZYUFVCS-UHFFFAOYSA-N
XLogP3.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 1-O-(cyclohexylmethyl) 5-O-(2,2,3,3-tetrafluoropropyl) 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

Glutaric acid, 2-ethylhexyl 2,2,3,4,4,4-hexafluorobutyl ester
CID 91695596
Glutaric acid, 2-(cyclohexyl)ethyl 1,1,1-trifluoroprop-2-yl ester
CID 91697759
Glutaric acid, cyclohexylmethyl 2,2,3,3,3-pentafluoropropyl ester
CID 91700750
Glutaric acid, cyclohexylmethyl 1,1,1-trifluoroprop-2-yl ester
CID 91700753
Glutaric acid, cyclohexylmethyl 2,2,3,4,4,4-hexafluorobutyl ester
CID 91700765
Glutaric acid, 2,2,3,3,4,4,5,5-octafluoropentyl 2-ethylcyclohexyl ester
CID 91704673
Glutaric acid, 2-ethylhexyl 2-fluoroethyl ester
CID 91723641
Glutaric acid, cyclohexylmethyl 2-fluoroethyl ester
CID 91723673
Glutaric acid, 1,1,1-trifluoroprop-2-yl 2-ethylhexyl ester
CID 91734287
Glutaric acid, 2-ethylcyclohexyl 1,1,1-trifluoroprop-2-yl ester
CID 91734312
Glutaric acid, 2,2,3,3-tetrafluoropropyl 2-ethylhexyl ester
CID 91736450
Glutaric acid, 2-(cyclohexyl)ethyl 2,2,3,3-tetrafluoropropyl ester
CID 91736452

Frequently Asked Questions

What is the IUPAC name of 1-O-(cyclohexylmethyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
The IUPAC name of 1-O-(cyclohexylmethyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate (CID 91700749) is 1-O-(cyclohexylmethyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate.
What is the SMILES notation for 1-O-(cyclohexylmethyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
The canonical SMILES for 1-O-(cyclohexylmethyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate is O=C(CCCC(=O)OCC(F)(F)C(F)F)OCC1CCCCC1.
What is the InChIKey of 1-O-(cyclohexylmethyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
The InChIKey is DYAVSACZYUFVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F4O4/c16-14(17)15(18,19)10-23-13(21)8-4-7-12(20)22-9-11-5-2-1-3-6-11/h11,14H,1-10H2.
What are the key properties of 1-O-(cyclohexylmethyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
1-O-(cyclohexylmethyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate has a molecular weight of 342.33 g/mol, XLogP of 3.72, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(cyclohexylmethyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate is sourced from PubChem (CID 91700749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).