5-O-tert-butyl 1-O-methyl 4-ethyl-2,4-difluoro-2-methylpentanedioate

C13H22F2O4 — CID 59440671

IUPAC5-O-tert-butyl 1-O-methyl 4-ethyl-2,4-difluoro-2-methylpentanedioate
SMILESCCC(F)(CC(C)(F)C(=O)OC)C(=O)OC(C)(C)C
InChIInChI=1S/C13H22F2O4/c1-7-13(15,10(17)19-11(2,3)4)8-12(5,14)9(16)18-6/h7-8H2,1-6H3
InChIKeyYGAUKVHAIMQVIP-UHFFFAOYSA-N
MW280.31 g/mol
LogP2.74
Rot. Bonds5

About 5-O-tert-butyl 1-O-methyl 4-ethyl-2,4-difluoro-2-methylpentanedioate

5-O-tert-butyl 1-O-methyl 4-ethyl-2,4-difluoro-2-methylpentanedioate (PubChem CID 59440671) has the molecular formula C13H22F2O4 and a molecular weight of 280.31 g/mol. Its IUPAC name is 5-O-tert-butyl 1-O-methyl 4-ethyl-2,4-difluoro-2-methylpentanedioate.

Molecular Properties

Compound Name5-O-tert-butyl 1-O-methyl 4-ethyl-2,4-difluoro-2-methylpentanedioate
PubChem CID59440671
Molecular FormulaC13H22F2O4
Molecular Weight280.31 g/mol
Exact Mass280.15
IUPAC Name5-O-tert-butyl 1-O-methyl 4-ethyl-2,4-difluoro-2-methylpentanedioate
SMILESCCC(F)(CC(C)(F)C(=O)OC)C(=O)OC(C)(C)C
InChIInChI=1S/C13H22F2O4/c1-7-13(15,10(17)19-11(2,3)4)8-12(5,14)9(16)18-6/h7-8H2,1-6H3
InChIKeyYGAUKVHAIMQVIP-UHFFFAOYSA-N
XLogP2.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-O-tert-butyl 1-O-methyl (2R)-2-ethyl-2-fluoropropanedioate
CID 25265204
3-O-tert-butyl 1-O-methyl 2-hydroxy-2-propylpropanedioate
CID 154080063
tert-butyl 2-ethyl-5-methoxy-2,4,4-trimethylhex-5-enoate
CID 89223123
methyl 2-methyl-2-(trifluoromethyl)butanoate
CID 20742589
tert-butyl 2-ethyl-2,4-dimethylpentanoate
CID 90805514
tert-butyl 2-(chloromethyl)-2-methylbutanoate
CID 158378960
tert-butyl (2R)-2-(aminomethyl)-2-methylbutanoate
CID 124571858
methyl 4-methyl-2-propan-2-yl-2-(trifluoromethyl)pentanoate
CID 90268343
ditert-butyl 2,2-dipropylpropanedioate
CID 174748782
tert-butyl 2-amino-2-methylbutanoate
CID 57065148
tert-butyl 2,2-bis(methylperoxy)butanoate
CID 21117928
3-O-tert-butyl 1-O-ethyl (2R)-2-fluoro-2-methylpropanedioate
CID 126688340

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 1-O-methyl 4-ethyl-2,4-difluoro-2-methylpentanedioate?
The IUPAC name of 5-O-tert-butyl 1-O-methyl 4-ethyl-2,4-difluoro-2-methylpentanedioate (CID 59440671) is 5-O-tert-butyl 1-O-methyl 4-ethyl-2,4-difluoro-2-methylpentanedioate.
What is the SMILES notation for 5-O-tert-butyl 1-O-methyl 4-ethyl-2,4-difluoro-2-methylpentanedioate?
The canonical SMILES for 5-O-tert-butyl 1-O-methyl 4-ethyl-2,4-difluoro-2-methylpentanedioate is CCC(F)(CC(C)(F)C(=O)OC)C(=O)OC(C)(C)C.
What is the InChIKey of 5-O-tert-butyl 1-O-methyl 4-ethyl-2,4-difluoro-2-methylpentanedioate?
The InChIKey is YGAUKVHAIMQVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F2O4/c1-7-13(15,10(17)19-11(2,3)4)8-12(5,14)9(16)18-6/h7-8H2,1-6H3.
What are the key properties of 5-O-tert-butyl 1-O-methyl 4-ethyl-2,4-difluoro-2-methylpentanedioate?
5-O-tert-butyl 1-O-methyl 4-ethyl-2,4-difluoro-2-methylpentanedioate has a molecular weight of 280.31 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 1-O-methyl 4-ethyl-2,4-difluoro-2-methylpentanedioate is sourced from PubChem (CID 59440671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).