bis(2,2,3,3,4,4,4-heptafluorobutyl) 3-methylpentanedioate

C14H12F14O4 — CID 101326111

IUPACbis(2,2,3,3,4,4,4-heptafluorobutyl) 3-methylpentanedioate
SMILESCC(CC(=O)OCC(F)(F)C(F)(F)C(F)(F)F)CC(=O)OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H12F14O4/c1-6(2-7(29)31-4-9(15,16)11(19,20)13(23,24)25)3-8(30)32-5-10(17,18)12(21,22)14(26,27)28/h6H,2-5H2,1H3
InChIKeyJCGIRLQSCQYQTM-UHFFFAOYSA-N
MW510.22 g/mol
LogP5.15
Rot. Bonds10

About bis(2,2,3,3,4,4,4-heptafluorobutyl) 3-methylpentanedioate

bis(2,2,3,3,4,4,4-heptafluorobutyl) 3-methylpentanedioate (PubChem CID 101326111) has the molecular formula C14H12F14O4 and a molecular weight of 510.22 g/mol. Its IUPAC name is bis(2,2,3,3,4,4,4-heptafluorobutyl) 3-methylpentanedioate.

Molecular Properties

Compound Namebis(2,2,3,3,4,4,4-heptafluorobutyl) 3-methylpentanedioate
PubChem CID101326111
Molecular FormulaC14H12F14O4
Molecular Weight510.22 g/mol
Exact Mass510.05
IUPAC Namebis(2,2,3,3,4,4,4-heptafluorobutyl) 3-methylpentanedioate
SMILESCC(CC(=O)OCC(F)(F)C(F)(F)C(F)(F)F)CC(=O)OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H12F14O4/c1-6(2-7(29)31-4-9(15,16)11(19,20)13(23,24)25)3-8(30)32-5-10(17,18)12(21,22)14(26,27)28/h6H,2-5H2,1H3
InChIKeyJCGIRLQSCQYQTM-UHFFFAOYSA-N
XLogP5.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.22
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2,3,3,4,4,4-heptafluorobutyl 5-methylhexanoate
CID 91691554
[2-(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)-2-oxoethyl] 2-methylpropanoate
CID 118909062
2,2,3,3,4,4,4-heptafluorobutyl octadecanoate
CID 91691488
2,2,3,3,4,4,4-heptafluorobutyl 2,4-dimethyl-2-propan-2-ylpentanoate
CID 88580459
4-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-octadecyl butanedioate
CID 91740883
2,2,3,3,4,4,4-heptafluorobutyl 5-amino-4-oxopentanoate;hydrochloride
CID 42602457
1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 5-O-(2-methylhexan-3-yl) pentanedioate
CID 91741460
5-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-icosyl pentanedioate
CID 91709502
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl acetate
CID 154385185
2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl 2,2-difluoroacetate
CID 98454961
bis(2,2,3,3,4,4,4-heptafluorobutyl) (Z)-2-methylbut-2-enedioate
CID 139640341
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2,2,3,3,4,4,4-heptafluorobutyl carbonate
CID 99769595

Frequently Asked Questions

What is the IUPAC name of bis(2,2,3,3,4,4,4-heptafluorobutyl) 3-methylpentanedioate?
The IUPAC name of bis(2,2,3,3,4,4,4-heptafluorobutyl) 3-methylpentanedioate (CID 101326111) is bis(2,2,3,3,4,4,4-heptafluorobutyl) 3-methylpentanedioate.
What is the SMILES notation for bis(2,2,3,3,4,4,4-heptafluorobutyl) 3-methylpentanedioate?
The canonical SMILES for bis(2,2,3,3,4,4,4-heptafluorobutyl) 3-methylpentanedioate is CC(CC(=O)OCC(F)(F)C(F)(F)C(F)(F)F)CC(=O)OCC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of bis(2,2,3,3,4,4,4-heptafluorobutyl) 3-methylpentanedioate?
The InChIKey is JCGIRLQSCQYQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F14O4/c1-6(2-7(29)31-4-9(15,16)11(19,20)13(23,24)25)3-8(30)32-5-10(17,18)12(21,22)14(26,27)28/h6H,2-5H2,1H3.
What are the key properties of bis(2,2,3,3,4,4,4-heptafluorobutyl) 3-methylpentanedioate?
bis(2,2,3,3,4,4,4-heptafluorobutyl) 3-methylpentanedioate has a molecular weight of 510.22 g/mol, XLogP of 5.15, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2,3,3,4,4,4-heptafluorobutyl) 3-methylpentanedioate is sourced from PubChem (CID 101326111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).