diethyl 2-(11-chloro-1,1,1,2,2-pentafluoroundecan-5-yl)propanedioate

C18H28ClF5O4 — CID 54534392

IUPACdiethyl 2-(11-chloro-1,1,1,2,2-pentafluoroundecan-5-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(CCCCCCCl)CCC(F)(F)C(F)(F)F
InChIInChI=1S/C18H28ClF5O4/c1-3-27-15(25)14(16(26)28-4-2)13(9-7-5-6-8-12-19)10-11-17(20,21)18(22,23)24/h13-14H,3-12H2,1-2H3
InChIKeyYYTIPLJKWBSDEU-UHFFFAOYSA-N
MW438.86 g/mol
LogP5.51
Rot. Bonds14

About diethyl 2-(11-chloro-1,1,1,2,2-pentafluoroundecan-5-yl)propanedioate

diethyl 2-(11-chloro-1,1,1,2,2-pentafluoroundecan-5-yl)propanedioate (PubChem CID 54534392) has the molecular formula C18H28ClF5O4 and a molecular weight of 438.86 g/mol. Its IUPAC name is diethyl 2-(11-chloro-1,1,1,2,2-pentafluoroundecan-5-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(11-chloro-1,1,1,2,2-pentafluoroundecan-5-yl)propanedioate
PubChem CID54534392
Molecular FormulaC18H28ClF5O4
Molecular Weight438.86 g/mol
Exact Mass438.16
IUPAC Namediethyl 2-(11-chloro-1,1,1,2,2-pentafluoroundecan-5-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(CCCCCCCl)CCC(F)(F)C(F)(F)F
InChIInChI=1S/C18H28ClF5O4/c1-3-27-15(25)14(16(26)28-4-2)13(9-7-5-6-8-12-19)10-11-17(20,21)18(22,23)24/h13-14H,3-12H2,1-2H3
InChIKeyYYTIPLJKWBSDEU-UHFFFAOYSA-N
XLogP5.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.86
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(4,4,5,5,5-pentafluoropentyl)dec-9-enoate
CID 12043786
10-chloro-5-(10-chloro-1,1,1,2,2-pentafluorodecan-5-yl)sulfanyl-1,1,1,2,2-pentafluorodecane
CID 141373597
dimethyl 2-(3,3,4,4,4-pentafluorobutyl)propanedioate
CID 139808891
ethyl 4-methyl-2-(6,6,7,7,7-pentafluoroheptylsulfanyl)pentanoate
CID 87340075
diethyl 2-octyl-2-(4,4,5,5,5-pentafluoropentyl)propanedioate
CID 59110056
6-(3,3,4,4,4-pentafluorobutyl)dodecane
CID 126695237
methyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)heptanoate
CID 87340550
ethyl (4S)-4-amino-2,2-difluorodecanoate
CID 71741834
2-butan-2-yloxycarbonyl-2-(5-chloropentyl)-6,6,7,7,7-pentafluoroheptanoic acid
CID 87901812
10-(8-chlorooctyl)-9-nonylnonadecanoyl chloride
CID 87233514
ethyl (2R)-2-fluoroheptanoate
CID 102068873
diethyl 2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]propanedioate
CID 129383390

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(11-chloro-1,1,1,2,2-pentafluoroundecan-5-yl)propanedioate?
The IUPAC name of diethyl 2-(11-chloro-1,1,1,2,2-pentafluoroundecan-5-yl)propanedioate (CID 54534392) is diethyl 2-(11-chloro-1,1,1,2,2-pentafluoroundecan-5-yl)propanedioate.
What is the SMILES notation for diethyl 2-(11-chloro-1,1,1,2,2-pentafluoroundecan-5-yl)propanedioate?
The canonical SMILES for diethyl 2-(11-chloro-1,1,1,2,2-pentafluoroundecan-5-yl)propanedioate is CCOC(=O)C(C(=O)OCC)C(CCCCCCCl)CCC(F)(F)C(F)(F)F.
What is the InChIKey of diethyl 2-(11-chloro-1,1,1,2,2-pentafluoroundecan-5-yl)propanedioate?
The InChIKey is YYTIPLJKWBSDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClF5O4/c1-3-27-15(25)14(16(26)28-4-2)13(9-7-5-6-8-12-19)10-11-17(20,21)18(22,23)24/h13-14H,3-12H2,1-2H3.
What are the key properties of diethyl 2-(11-chloro-1,1,1,2,2-pentafluoroundecan-5-yl)propanedioate?
diethyl 2-(11-chloro-1,1,1,2,2-pentafluoroundecan-5-yl)propanedioate has a molecular weight of 438.86 g/mol, XLogP of 5.51, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(11-chloro-1,1,1,2,2-pentafluoroundecan-5-yl)propanedioate is sourced from PubChem (CID 54534392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).