5-O-(2,2-difluoropropyl) 1-O-(1-ethylcyclopentyl) 4-ethyl-2,2-dimethylpentanedioate

C19H32F2O4 — CID 58472062

IUPAC5-O-(2,2-difluoropropyl) 1-O-(1-ethylcyclopentyl) 4-ethyl-2,2-dimethylpentanedioate
SMILESCCC(CC(C)(C)C(=O)OC1(CC)CCCC1)C(=O)OCC(C)(F)F
InChIInChI=1S/C19H32F2O4/c1-6-14(15(22)24-13-18(5,20)21)12-17(3,4)16(23)25-19(7-2)10-8-9-11-19/h14H,6-13H2,1-5H3
InChIKeyDRJWLELZXCWDFT-UHFFFAOYSA-N
MW362.46 g/mol
LogP4.89
Rot. Bonds9

About 5-O-(2,2-difluoropropyl) 1-O-(1-ethylcyclopentyl) 4-ethyl-2,2-dimethylpentanedioate

5-O-(2,2-difluoropropyl) 1-O-(1-ethylcyclopentyl) 4-ethyl-2,2-dimethylpentanedioate (PubChem CID 58472062) has the molecular formula C19H32F2O4 and a molecular weight of 362.46 g/mol. Its IUPAC name is 5-O-(2,2-difluoropropyl) 1-O-(1-ethylcyclopentyl) 4-ethyl-2,2-dimethylpentanedioate.

Molecular Properties

Compound Name5-O-(2,2-difluoropropyl) 1-O-(1-ethylcyclopentyl) 4-ethyl-2,2-dimethylpentanedioate
PubChem CID58472062
Molecular FormulaC19H32F2O4
Molecular Weight362.46 g/mol
Exact Mass362.23
IUPAC Name5-O-(2,2-difluoropropyl) 1-O-(1-ethylcyclopentyl) 4-ethyl-2,2-dimethylpentanedioate
SMILESCCC(CC(C)(C)C(=O)OC1(CC)CCCC1)C(=O)OCC(C)(F)F
InChIInChI=1S/C19H32F2O4/c1-6-14(15(22)24-13-18(5,20)21)12-17(3,4)16(23)25-19(7-2)10-8-9-11-19/h14H,6-13H2,1-5H3
InChIKeyDRJWLELZXCWDFT-UHFFFAOYSA-N
XLogP4.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-O-(2,2-difluoropropyl) 1-O-(1-ethylcyclopentyl) 4-ethyl-2,2-dimethylpentanedioate?
The IUPAC name of 5-O-(2,2-difluoropropyl) 1-O-(1-ethylcyclopentyl) 4-ethyl-2,2-dimethylpentanedioate (CID 58472062) is 5-O-(2,2-difluoropropyl) 1-O-(1-ethylcyclopentyl) 4-ethyl-2,2-dimethylpentanedioate.
What is the SMILES notation for 5-O-(2,2-difluoropropyl) 1-O-(1-ethylcyclopentyl) 4-ethyl-2,2-dimethylpentanedioate?
The canonical SMILES for 5-O-(2,2-difluoropropyl) 1-O-(1-ethylcyclopentyl) 4-ethyl-2,2-dimethylpentanedioate is CCC(CC(C)(C)C(=O)OC1(CC)CCCC1)C(=O)OCC(C)(F)F.
What is the InChIKey of 5-O-(2,2-difluoropropyl) 1-O-(1-ethylcyclopentyl) 4-ethyl-2,2-dimethylpentanedioate?
The InChIKey is DRJWLELZXCWDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32F2O4/c1-6-14(15(22)24-13-18(5,20)21)12-17(3,4)16(23)25-19(7-2)10-8-9-11-19/h14H,6-13H2,1-5H3.
What are the key properties of 5-O-(2,2-difluoropropyl) 1-O-(1-ethylcyclopentyl) 4-ethyl-2,2-dimethylpentanedioate?
5-O-(2,2-difluoropropyl) 1-O-(1-ethylcyclopentyl) 4-ethyl-2,2-dimethylpentanedioate has a molecular weight of 362.46 g/mol, XLogP of 4.89, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(2,2-difluoropropyl) 1-O-(1-ethylcyclopentyl) 4-ethyl-2,2-dimethylpentanedioate is sourced from PubChem (CID 58472062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).