2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecan-2-yl)-3-propan-2-ylbut-2-enedioic acid

C17H13F17O4 — CID 91162272

IUPAC2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecan-2-yl)-3-propan-2-ylbut-2-enedioic acid
SMILESCC(C)C(C(=O)O)=C(C(=O)O)C(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H13F17O4/c1-4(2)6(8(35)36)7(9(37)38)5(3)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h4-5H,1-3H3,(H,35,36)(H,37,38)
InChIKeyMCDBJZNUWOOJNQ-UHFFFAOYSA-N
MW604.25 g/mol
LogP6.75
Rot. Bonds11

About 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecan-2-yl)-3-propan-2-ylbut-2-enedioic acid

2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecan-2-yl)-3-propan-2-ylbut-2-enedioic acid (PubChem CID 91162272) has the molecular formula C17H13F17O4 and a molecular weight of 604.25 g/mol. Its IUPAC name is 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecan-2-yl)-3-propan-2-ylbut-2-enedioic acid.

Molecular Properties

Compound Name2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecan-2-yl)-3-propan-2-ylbut-2-enedioic acid
PubChem CID91162272
Molecular FormulaC17H13F17O4
Molecular Weight604.25 g/mol
Exact Mass604.05
IUPAC Name2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecan-2-yl)-3-propan-2-ylbut-2-enedioic acid
SMILESCC(C)C(C(=O)O)=C(C(=O)O)C(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H13F17O4/c1-4(2)6(8(35)36)7(9(37)38)5(3)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h4-5H,1-3H3,(H,35,36)(H,37,38)
InChIKeyMCDBJZNUWOOJNQ-UHFFFAOYSA-N
XLogP6.75
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.25
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecan-2-yl)-3-propan-2-ylbut-2-enedioic acid?
The IUPAC name of 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecan-2-yl)-3-propan-2-ylbut-2-enedioic acid (CID 91162272) is 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecan-2-yl)-3-propan-2-ylbut-2-enedioic acid.
What is the SMILES notation for 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecan-2-yl)-3-propan-2-ylbut-2-enedioic acid?
The canonical SMILES for 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecan-2-yl)-3-propan-2-ylbut-2-enedioic acid is CC(C)C(C(=O)O)=C(C(=O)O)C(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecan-2-yl)-3-propan-2-ylbut-2-enedioic acid?
The InChIKey is MCDBJZNUWOOJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F17O4/c1-4(2)6(8(35)36)7(9(37)38)5(3)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h4-5H,1-3H3,(H,35,36)(H,37,38).
What are the key properties of 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecan-2-yl)-3-propan-2-ylbut-2-enedioic acid?
2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecan-2-yl)-3-propan-2-ylbut-2-enedioic acid has a molecular weight of 604.25 g/mol, XLogP of 6.75, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecan-2-yl)-3-propan-2-ylbut-2-enedioic acid is sourced from PubChem (CID 91162272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).