4-O-tert-butyl 1-O-methyl 2-(3,3-difluorohept-6-enyl)butanedioate

C16H26F2O4 — CID 59148041

IUPAC4-O-tert-butyl 1-O-methyl 2-(3,3-difluorohept-6-enyl)butanedioate
SMILESC=CCCC(F)(F)CCC(CC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C16H26F2O4/c1-6-7-9-16(17,18)10-8-12(14(20)21-5)11-13(19)22-15(2,3)4/h6,12H,1,7-11H2,2-5H3
InChIKeyGFWQBPSPRBJPIX-UHFFFAOYSA-N
MW320.38 g/mol
LogP3.89
Rot. Bonds9

About 4-O-tert-butyl 1-O-methyl 2-(3,3-difluorohept-6-enyl)butanedioate

4-O-tert-butyl 1-O-methyl 2-(3,3-difluorohept-6-enyl)butanedioate (PubChem CID 59148041) has the molecular formula C16H26F2O4 and a molecular weight of 320.38 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-methyl 2-(3,3-difluorohept-6-enyl)butanedioate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-methyl 2-(3,3-difluorohept-6-enyl)butanedioate
PubChem CID59148041
Molecular FormulaC16H26F2O4
Molecular Weight320.38 g/mol
Exact Mass320.18
IUPAC Name4-O-tert-butyl 1-O-methyl 2-(3,3-difluorohept-6-enyl)butanedioate
SMILESC=CCCC(F)(F)CCC(CC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C16H26F2O4/c1-6-7-9-16(17,18)10-8-12(14(20)21-5)11-13(19)22-15(2,3)4/h6,12H,1,7-11H2,2-5H3
InChIKeyGFWQBPSPRBJPIX-UHFFFAOYSA-N
XLogP3.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)-8-nonenoate
CID 12015793
Ethyl 2-(4,4,5,5,5-pentafluoropentyl)-8-nonenoate
CID 12043782
Ethyl 2-(4,4,5,5,5-pentafluoropentyl)-9-decenoate
CID 12043786
Ethyl 2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-8-nonenoate
CID 12048018
Methyl 2-(7,7,8,8,8-pentafluorooctyl)dec-9-enoate
CID 18544024
Methyl 2-(7,7,8,8,8-pentafluorooctyl)-8-nonenoate
CID 18544025
Ethyl 2-(5,5,6,6,6-pentafluorohexyl)-9-decenoate
CID 18546254
Ethyl 2-(5,5,6,6,6-pentafluorohexyl)-8-nonenoate
CID 18546257
Ethyl 2-(7,7,8,8,8-pentafluorooctyl)-8-nonenoate
CID 18546271
Ethyl 2-(7,7,8,8,8-pentafluorooctyl)-9-decenoate
CID 18546272
Ethyl 2-(6,6,7,7,7-pentafluoroheptyl)-9-decenoate
CID 18546286
Ethyl 2-(5,5,6,6,7,7,8,8,8-nonafluorooctyl)-8-nonenoate
CID 18546298

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-methyl 2-(3,3-difluorohept-6-enyl)butanedioate?
The IUPAC name of 4-O-tert-butyl 1-O-methyl 2-(3,3-difluorohept-6-enyl)butanedioate (CID 59148041) is 4-O-tert-butyl 1-O-methyl 2-(3,3-difluorohept-6-enyl)butanedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-methyl 2-(3,3-difluorohept-6-enyl)butanedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-methyl 2-(3,3-difluorohept-6-enyl)butanedioate is C=CCCC(F)(F)CCC(CC(=O)OC(C)(C)C)C(=O)OC.
What is the InChIKey of 4-O-tert-butyl 1-O-methyl 2-(3,3-difluorohept-6-enyl)butanedioate?
The InChIKey is GFWQBPSPRBJPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F2O4/c1-6-7-9-16(17,18)10-8-12(14(20)21-5)11-13(19)22-15(2,3)4/h6,12H,1,7-11H2,2-5H3.
What are the key properties of 4-O-tert-butyl 1-O-methyl 2-(3,3-difluorohept-6-enyl)butanedioate?
4-O-tert-butyl 1-O-methyl 2-(3,3-difluorohept-6-enyl)butanedioate has a molecular weight of 320.38 g/mol, XLogP of 3.89, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-methyl 2-(3,3-difluorohept-6-enyl)butanedioate is sourced from PubChem (CID 59148041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).