4-O-(2,2-difluoropropyl) 1-O-(1-ethylcyclopentyl) 2-ethyl-2-methylbutanedioate

C17H28F2O4 — CID 70934689

IUPAC4-O-(2,2-difluoropropyl) 1-O-(1-ethylcyclopentyl) 2-ethyl-2-methylbutanedioate
SMILESCCC1(OC(=O)C(C)(CC)CC(=O)OCC(C)(F)F)CCCC1
InChIInChI=1S/C17H28F2O4/c1-5-15(3,11-13(20)22-12-16(4,18)19)14(21)23-17(6-2)9-7-8-10-17/h5-12H2,1-4H3
InChIKeyIDJGWYJSFNYRBX-UHFFFAOYSA-N
MW334.40 g/mol
LogP4.26
Rot. Bonds8

About 4-O-(2,2-difluoropropyl) 1-O-(1-ethylcyclopentyl) 2-ethyl-2-methylbutanedioate

4-O-(2,2-difluoropropyl) 1-O-(1-ethylcyclopentyl) 2-ethyl-2-methylbutanedioate (PubChem CID 70934689) has the molecular formula C17H28F2O4 and a molecular weight of 334.40 g/mol. Its IUPAC name is 4-O-(2,2-difluoropropyl) 1-O-(1-ethylcyclopentyl) 2-ethyl-2-methylbutanedioate.

Molecular Properties

Compound Name4-O-(2,2-difluoropropyl) 1-O-(1-ethylcyclopentyl) 2-ethyl-2-methylbutanedioate
PubChem CID70934689
Molecular FormulaC17H28F2O4
Molecular Weight334.40 g/mol
Exact Mass334.20
IUPAC Name4-O-(2,2-difluoropropyl) 1-O-(1-ethylcyclopentyl) 2-ethyl-2-methylbutanedioate
SMILESCCC1(OC(=O)C(C)(CC)CC(=O)OCC(C)(F)F)CCCC1
InChIInChI=1S/C17H28F2O4/c1-5-15(3,11-13(20)22-12-16(4,18)19)14(21)23-17(6-2)9-7-8-10-17/h5-12H2,1-4H3
InChIKeyIDJGWYJSFNYRBX-UHFFFAOYSA-N
XLogP4.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[2-(2,2-difluoropropoxy)-2-oxoethyl]cyclohexyl] 2,2-dimethylbutanoate
CID 58559966
(1-ethylcyclopentyl) 2-methyl-2-(trimethylsilylmethyl)butanoate
CID 58820878
pentadecakis(1-ethylcyclopentyl) 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-hexadecamethylhentriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecacarboxylate
CID 88551593
[1-[2-(2,2-difluoropropoxy)-2-oxoethyl]cyclopentyl] 2,4,4-trimethyl-2-propan-2-ylhexanoate
CID 70850353
2-(1-ethylcyclopentyl)oxy-1,1-difluoro-2-oxoethanesulfonic acid
CID 170287788
(1-ethylcyclohexyl) 3-ethyl-2,2,3-trimethylpentanoate
CID 123431668
1-O-(1-ethylcyclooctyl) 5-O-(1,1,1-trifluoropropan-2-yl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 59002497
[1-(1-ethylcyclopentyl)oxy-2-methyl-1-oxopropan-2-yl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
CID 130305187
(1-ethylcyclopentyl) 2,2,3-trimethylbutanoate
CID 123394961
(1-ethylcyclooctyl) 2-tert-butyl-2,4,4-trimethylpentanoate
CID 70989498
[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 3,3-difluoro-2,2-dimethylpropanoate
CID 58391814
(1-ethylcycloheptyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(1-methylcyclodecyl) 2,2-dimethylbutanoate;(1-methylcyclododecyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate
CID 162117868

Frequently Asked Questions

What is the IUPAC name of 4-O-(2,2-difluoropropyl) 1-O-(1-ethylcyclopentyl) 2-ethyl-2-methylbutanedioate?
The IUPAC name of 4-O-(2,2-difluoropropyl) 1-O-(1-ethylcyclopentyl) 2-ethyl-2-methylbutanedioate (CID 70934689) is 4-O-(2,2-difluoropropyl) 1-O-(1-ethylcyclopentyl) 2-ethyl-2-methylbutanedioate.
What is the SMILES notation for 4-O-(2,2-difluoropropyl) 1-O-(1-ethylcyclopentyl) 2-ethyl-2-methylbutanedioate?
The canonical SMILES for 4-O-(2,2-difluoropropyl) 1-O-(1-ethylcyclopentyl) 2-ethyl-2-methylbutanedioate is CCC1(OC(=O)C(C)(CC)CC(=O)OCC(C)(F)F)CCCC1.
What is the InChIKey of 4-O-(2,2-difluoropropyl) 1-O-(1-ethylcyclopentyl) 2-ethyl-2-methylbutanedioate?
The InChIKey is IDJGWYJSFNYRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28F2O4/c1-5-15(3,11-13(20)22-12-16(4,18)19)14(21)23-17(6-2)9-7-8-10-17/h5-12H2,1-4H3.
What are the key properties of 4-O-(2,2-difluoropropyl) 1-O-(1-ethylcyclopentyl) 2-ethyl-2-methylbutanedioate?
4-O-(2,2-difluoropropyl) 1-O-(1-ethylcyclopentyl) 2-ethyl-2-methylbutanedioate has a molecular weight of 334.40 g/mol, XLogP of 4.26, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2,2-difluoropropyl) 1-O-(1-ethylcyclopentyl) 2-ethyl-2-methylbutanedioate is sourced from PubChem (CID 70934689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).