3-(2-ethyl-2-methylpentanoyl)oxy-2,2-difluoropentanoate

C13H21F2O4- — CID 58413446

IUPAC3-(2-ethyl-2-methylpentanoyl)oxy-2,2-difluoropentanoate
SMILESCCCC(C)(CC)C(=O)OC(CC)C(F)(F)C(=O)[O-]
InChIInChI=1S/C13H22F2O4/c1-5-8-12(4,7-3)11(18)19-9(6-2)13(14,15)10(16)17/h9H,5-8H2,1-4H3,(H,16,17)/p-1
InChIKeyBOVCPQRWRQXMMA-UHFFFAOYSA-M
MW279.30 g/mol
LogP1.91
Rot. Bonds8

About 3-(2-ethyl-2-methylpentanoyl)oxy-2,2-difluoropentanoate

3-(2-ethyl-2-methylpentanoyl)oxy-2,2-difluoropentanoate (PubChem CID 58413446) has the molecular formula C13H21F2O4- and a molecular weight of 279.30 g/mol. Its IUPAC name is 3-(2-ethyl-2-methylpentanoyl)oxy-2,2-difluoropentanoate.

Molecular Properties

Compound Name3-(2-ethyl-2-methylpentanoyl)oxy-2,2-difluoropentanoate
PubChem CID58413446
Molecular FormulaC13H21F2O4-
Molecular Weight279.30 g/mol
Exact Mass279.14
IUPAC Name3-(2-ethyl-2-methylpentanoyl)oxy-2,2-difluoropentanoate
SMILESCCCC(C)(CC)C(=O)OC(CC)C(F)(F)C(=O)[O-]
InChIInChI=1S/C13H22F2O4/c1-5-8-12(4,7-3)11(18)19-9(6-2)13(14,15)10(16)17/h9H,5-8H2,1-4H3,(H,16,17)/p-1
InChIKeyBOVCPQRWRQXMMA-UHFFFAOYSA-M
XLogP1.91
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-Diethyl 2-ethyl-2-propylpropanedioate
CID 14594496
Dipropan-2-yl 2-(trifluoromethyl)cyclopropane-1,1-dicarboxylate
CID 102307338
Diethylmalonic acid, pentyl 1,1,1-trifluoroprop-2-yl ester
CID 91691985
Diethylmalonic acid, hexyl 1,1,1-trifluoroprop-2-yl ester
CID 91691986
Diethylmalonic acid, pentyl 2,2,3,3-tetrafluoropropyl ester
CID 91692000
Diethylmalonic acid, pentyl 2,2,3,3,3-pentafluoropropyl ester
CID 91692028
Diethylmalonic acid, isobutyl 1,1,1-trifluoroprop-2-yl ester
CID 91693655
Diethylmalonic acid, heptyl 1,1,1-trifluoroprop-2-yl ester
CID 91693656
Diethylmalonic acid, propyl 1,1,1-trifluoroprop-2-yl ester
CID 91732283
Diethylmalonic acid, butyl 1,1,1-trifluoroprop-2-yl ester
CID 91732448
Diethylmalonic acid, 2-methylhex-3-yl 2,2,3,3,3-pentafluoropropyl ester
CID 91740399
Methyl 2-(acetyloxymethyl)-6-fluoro-2-methylhexanoate
CID 176430898

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethyl-2-methylpentanoyl)oxy-2,2-difluoropentanoate?
The IUPAC name of 3-(2-ethyl-2-methylpentanoyl)oxy-2,2-difluoropentanoate (CID 58413446) is 3-(2-ethyl-2-methylpentanoyl)oxy-2,2-difluoropentanoate.
What is the SMILES notation for 3-(2-ethyl-2-methylpentanoyl)oxy-2,2-difluoropentanoate?
The canonical SMILES for 3-(2-ethyl-2-methylpentanoyl)oxy-2,2-difluoropentanoate is CCCC(C)(CC)C(=O)OC(CC)C(F)(F)C(=O)[O-].
What is the InChIKey of 3-(2-ethyl-2-methylpentanoyl)oxy-2,2-difluoropentanoate?
The InChIKey is BOVCPQRWRQXMMA-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H22F2O4/c1-5-8-12(4,7-3)11(18)19-9(6-2)13(14,15)10(16)17/h9H,5-8H2,1-4H3,(H,16,17)/p-1.
What are the key properties of 3-(2-ethyl-2-methylpentanoyl)oxy-2,2-difluoropentanoate?
3-(2-ethyl-2-methylpentanoyl)oxy-2,2-difluoropentanoate has a molecular weight of 279.30 g/mol, XLogP of 1.91, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethyl-2-methylpentanoyl)oxy-2,2-difluoropentanoate is sourced from PubChem (CID 58413446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).