2-butan-2-yloxycarbonyl-2-(5-chloropentyl)-6,6,7,7,7-pentafluoroheptanoic acid

C17H26ClF5O4 — CID 87901812

IUPAC2-butan-2-yloxycarbonyl-2-(5-chloropentyl)-6,6,7,7,7-pentafluoroheptanoic acid
SMILESCCC(C)OC(=O)C(CCCCCCl)(CCCC(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C17H26ClF5O4/c1-3-12(2)27-14(26)15(13(24)25,8-5-4-6-11-18)9-7-10-16(19,20)17(21,22)23/h12H,3-11H2,1-2H3,(H,24,25)
InChIKeyWIYWKJNFOGNTIA-UHFFFAOYSA-N
MW424.83 g/mol
LogP5.57
Rot. Bonds13

About 2-butan-2-yloxycarbonyl-2-(5-chloropentyl)-6,6,7,7,7-pentafluoroheptanoic acid

2-butan-2-yloxycarbonyl-2-(5-chloropentyl)-6,6,7,7,7-pentafluoroheptanoic acid (PubChem CID 87901812) has the molecular formula C17H26ClF5O4 and a molecular weight of 424.83 g/mol. Its IUPAC name is 2-butan-2-yloxycarbonyl-2-(5-chloropentyl)-6,6,7,7,7-pentafluoroheptanoic acid.

Molecular Properties

Compound Name2-butan-2-yloxycarbonyl-2-(5-chloropentyl)-6,6,7,7,7-pentafluoroheptanoic acid
PubChem CID87901812
Molecular FormulaC17H26ClF5O4
Molecular Weight424.83 g/mol
Exact Mass424.14
IUPAC Name2-butan-2-yloxycarbonyl-2-(5-chloropentyl)-6,6,7,7,7-pentafluoroheptanoic acid
SMILESCCC(C)OC(=O)C(CCCCCCl)(CCCC(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C17H26ClF5O4/c1-3-12(2)27-14(26)15(13(24)25,8-5-4-6-11-18)9-7-10-16(19,20)17(21,22)23/h12H,3-11H2,1-2H3,(H,24,25)
InChIKeyWIYWKJNFOGNTIA-UHFFFAOYSA-N
XLogP5.57
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.83
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

diethyl 2-octyl-2-(4,4,5,5,5-pentafluoropentyl)propanedioate
CID 59110056
butan-2-yl 2-bromo-2,2-difluoroacetate
CID 87123357
2,2-dibenzyl-3-butan-2-yloxy-3-oxopropanoic acid
CID 70386018
6-(3-chloropropylsulfonyl)-1,1,1,2,2-pentafluorohexane
CID 88547170
diethyl 2-(11-chloro-1,1,1,2,2-pentafluoroundecan-5-yl)propanedioate
CID 54534392
diethyl 2-(2-bromoethyl)-2-(4,4,5,5,5-pentafluoropentyl)propanedioate
CID 22033144
dibutan-2-yl 2,3-dimethoxy-2,3-dimethylbutanedioate
CID 139989360
butan-2-yl (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 13395967
8-chloro-2,2-dimethyloctanoic acid
CID 88681870
ethyl 4-methyl-2-(6,6,7,7,7-pentafluoroheptylsulfanyl)pentanoate
CID 87340075
2-butan-2-yloxycarbonyl-2-[2-(4-heptoxyphenyl)ethyl]pent-4-enoic acid
CID 70148221
2-ethyl-2-(3-methylpentan-2-yloxycarbonyl)butanoic acid
CID 57151301

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yloxycarbonyl-2-(5-chloropentyl)-6,6,7,7,7-pentafluoroheptanoic acid?
The IUPAC name of 2-butan-2-yloxycarbonyl-2-(5-chloropentyl)-6,6,7,7,7-pentafluoroheptanoic acid (CID 87901812) is 2-butan-2-yloxycarbonyl-2-(5-chloropentyl)-6,6,7,7,7-pentafluoroheptanoic acid.
What is the SMILES notation for 2-butan-2-yloxycarbonyl-2-(5-chloropentyl)-6,6,7,7,7-pentafluoroheptanoic acid?
The canonical SMILES for 2-butan-2-yloxycarbonyl-2-(5-chloropentyl)-6,6,7,7,7-pentafluoroheptanoic acid is CCC(C)OC(=O)C(CCCCCCl)(CCCC(F)(F)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-butan-2-yloxycarbonyl-2-(5-chloropentyl)-6,6,7,7,7-pentafluoroheptanoic acid?
The InChIKey is WIYWKJNFOGNTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClF5O4/c1-3-12(2)27-14(26)15(13(24)25,8-5-4-6-11-18)9-7-10-16(19,20)17(21,22)23/h12H,3-11H2,1-2H3,(H,24,25).
What are the key properties of 2-butan-2-yloxycarbonyl-2-(5-chloropentyl)-6,6,7,7,7-pentafluoroheptanoic acid?
2-butan-2-yloxycarbonyl-2-(5-chloropentyl)-6,6,7,7,7-pentafluoroheptanoic acid has a molecular weight of 424.83 g/mol, XLogP of 5.57, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yloxycarbonyl-2-(5-chloropentyl)-6,6,7,7,7-pentafluoroheptanoic acid is sourced from PubChem (CID 87901812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).