1-O-(1-cyclopentylcyclohexyl) 4-O-(1-ethylcyclohexyl) 2,2,3,3-tetrafluorobutanedioate

C23H34F4O4 — CID 58372407

IUPAC1-O-(1-cyclopentylcyclohexyl) 4-O-(1-ethylcyclohexyl) 2,2,3,3-tetrafluorobutanedioate
SMILESCCC1(OC(=O)C(F)(F)C(F)(F)C(=O)OC2(C3CCCC3)CCCCC2)CCCCC1
InChIInChI=1S/C23H34F4O4/c1-2-20(13-7-3-8-14-20)30-18(28)22(24,25)23(26,27)19(29)31-21(15-9-4-10-16-21)17-11-5-6-12-17/h17H,2-16H2,1H3
InChIKeyWLAAVXKNNNXADD-UHFFFAOYSA-N
MW450.51 g/mol
LogP6.35
Rot. Bonds7

About 1-O-(1-cyclopentylcyclohexyl) 4-O-(1-ethylcyclohexyl) 2,2,3,3-tetrafluorobutanedioate

1-O-(1-cyclopentylcyclohexyl) 4-O-(1-ethylcyclohexyl) 2,2,3,3-tetrafluorobutanedioate (PubChem CID 58372407) has the molecular formula C23H34F4O4 and a molecular weight of 450.51 g/mol. Its IUPAC name is 1-O-(1-cyclopentylcyclohexyl) 4-O-(1-ethylcyclohexyl) 2,2,3,3-tetrafluorobutanedioate.

Molecular Properties

Compound Name1-O-(1-cyclopentylcyclohexyl) 4-O-(1-ethylcyclohexyl) 2,2,3,3-tetrafluorobutanedioate
PubChem CID58372407
Molecular FormulaC23H34F4O4
Molecular Weight450.51 g/mol
Exact Mass450.24
IUPAC Name1-O-(1-cyclopentylcyclohexyl) 4-O-(1-ethylcyclohexyl) 2,2,3,3-tetrafluorobutanedioate
SMILESCCC1(OC(=O)C(F)(F)C(F)(F)C(=O)OC2(C3CCCC3)CCCCC2)CCCCC1
InChIInChI=1S/C23H34F4O4/c1-2-20(13-7-3-8-14-20)30-18(28)22(24,25)23(26,27)19(29)31-21(15-9-4-10-16-21)17-11-5-6-12-17/h17H,2-16H2,1H3
InChIKeyWLAAVXKNNNXADD-UHFFFAOYSA-N
XLogP6.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.51
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-O-(1-cyclopentylcyclohexyl) 4-O-(1-ethylcyclohexyl) 2,2,3,3-tetrafluorobutanedioate 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

bis(1-cyclopentylcyclohexyl) 2,2,3,3-tetrafluorobutanedioate;bis(1-ethylcyclohexyl) 2,2,3,3-tetrafluorobutanedioate;bis(1-ethylcyclopentyl) 2,2,3,3-tetrafluorobutanedioate;bis(1-methylcyclohexyl) 2,2,3,3-tetrafluorobutanedioate;1-O-cyclohexyl 4-O-(1-ethylcyclohexyl) 2,3-difluoro-2,3-bis(trifluoromethyl)butanedioate;1-O-(1-cyclopentylcyclohexyl) 4-O-(1-ethylcyclohexyl) 2,2,3,3-tetrafluorobutanedioate;1-O-(1-cyclopentylcyclopentyl) 4-O-(1-ethylcyclopentyl) 2,2,3,3-tetrafluorobutanedioate;1-O-cyclopentyl 4-O-(1-methylcyclopentyl) 2,2,3,3-tetrafluorobutanedioate;1-O-(1-ethylcyclopropyl) 4-O-(2-methyl-2-adamantyl) 2,2,3,3-tetrafluorobutanedioate;1-O-(1-methylcyclobutyl) 4-O-(1-methylcyclopentyl) 2,2,3,3-tetrafluorobutanedioate
CID 160691377
2-(1-ethylcyclopentyl)oxy-1,1-difluoro-2-oxoethanesulfonic acid
CID 170287788
(1-cyclohexylcyclopentyl) acetate
CID 12039389
1-O-(1-ethylcyclopropyl) 4-O-(2-methyl-2-adamantyl) 2,2,3,3-tetrafluorobutanedioate
CID 58372446
bis(1-ethylcyclohexyl) cyclohexane-1,2-dicarboxylate
CID 67386872
(1-cyclohexylcyclopentyl) 2,2-dimethylbutanoate;(1-ethylcyclopent-2-en-1-yl) 2,2-dimethylbutanoate
CID 91140508
(1-cyclohexylcyclohexyl) (2R)-2-fluoropentanoate
CID 158761805
(1-ethylcyclohexyl) cyclopropanecarboxylate
CID 147138971
(1-ethylcyclohexyl) 3-ethyl-2,2,3-trimethylpentanoate
CID 123431668
[1-(1-ethylcyclopentyl)oxy-2-methyl-1-oxopropan-2-yl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
CID 130305187
[1-(2-bicyclo[2.2.1]heptanyl)cyclohexyl] 2,2-dimethylbutanoate;[1-(2-bicyclo[2.2.1]heptanyl)cyclopentyl] 2,2-dimethylbutanoate;(1-cyclohexylcyclohexyl) 2,2-dimethylbutanoate;(1-cyclohexylcyclopentyl) 2,2-dimethylbutanoate;(1-cyclopentylcyclohexyl) 2,2-dimethylbutanoate
CID 162255699
(1-ethylcyclopentyl) 2,2,3-trimethylbutanoate
CID 123394961

Frequently Asked Questions

What is the IUPAC name of 1-O-(1-cyclopentylcyclohexyl) 4-O-(1-ethylcyclohexyl) 2,2,3,3-tetrafluorobutanedioate?
The IUPAC name of 1-O-(1-cyclopentylcyclohexyl) 4-O-(1-ethylcyclohexyl) 2,2,3,3-tetrafluorobutanedioate (CID 58372407) is 1-O-(1-cyclopentylcyclohexyl) 4-O-(1-ethylcyclohexyl) 2,2,3,3-tetrafluorobutanedioate.
What is the SMILES notation for 1-O-(1-cyclopentylcyclohexyl) 4-O-(1-ethylcyclohexyl) 2,2,3,3-tetrafluorobutanedioate?
The canonical SMILES for 1-O-(1-cyclopentylcyclohexyl) 4-O-(1-ethylcyclohexyl) 2,2,3,3-tetrafluorobutanedioate is CCC1(OC(=O)C(F)(F)C(F)(F)C(=O)OC2(C3CCCC3)CCCCC2)CCCCC1.
What is the InChIKey of 1-O-(1-cyclopentylcyclohexyl) 4-O-(1-ethylcyclohexyl) 2,2,3,3-tetrafluorobutanedioate?
The InChIKey is WLAAVXKNNNXADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34F4O4/c1-2-20(13-7-3-8-14-20)30-18(28)22(24,25)23(26,27)19(29)31-21(15-9-4-10-16-21)17-11-5-6-12-17/h17H,2-16H2,1H3.
What are the key properties of 1-O-(1-cyclopentylcyclohexyl) 4-O-(1-ethylcyclohexyl) 2,2,3,3-tetrafluorobutanedioate?
1-O-(1-cyclopentylcyclohexyl) 4-O-(1-ethylcyclohexyl) 2,2,3,3-tetrafluorobutanedioate has a molecular weight of 450.51 g/mol, XLogP of 6.35, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(1-cyclopentylcyclohexyl) 4-O-(1-ethylcyclohexyl) 2,2,3,3-tetrafluorobutanedioate is sourced from PubChem (CID 58372407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).