(Z)-2,3-bis(3,3,5,5,7,7,8,8,9,9,10,10,10-tridecafluorodecyl)but-2-enedioic acid

C24H18F26O4 — CID 87770049

IUPAC(Z)-2,3-bis(3,3,5,5,7,7,8,8,9,9,10,10,10-tridecafluorodecyl)but-2-enedioic acid
SMILESO=C(O)/C(CCC(F)(F)CC(F)(F)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=C(/CCC(F)(F)CC(F)(F)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C24H18F26O4/c25-13(26,5-15(29,30)7-17(33,34)19(37,38)21(41,42)23(45,46)47)3-1-9(11(51)52)10(12(53)54)2-4-14(27,28)6-16(31,32)8-18(35,36)20(39,40)22(43,44)24(48,49)50/h1-8H2,(H,51,52)(H,53,54)/b10-9-
InChIKeyMPTUELYGUNGUMF-KTKRTIGZSA-N
MW864.35 g/mol
LogP11.05
Rot. Bonds20

About (Z)-2,3-bis(3,3,5,5,7,7,8,8,9,9,10,10,10-tridecafluorodecyl)but-2-enedioic acid

(Z)-2,3-bis(3,3,5,5,7,7,8,8,9,9,10,10,10-tridecafluorodecyl)but-2-enedioic acid (PubChem CID 87770049) has the molecular formula C24H18F26O4 and a molecular weight of 864.35 g/mol. Its IUPAC name is (Z)-2,3-bis(3,3,5,5,7,7,8,8,9,9,10,10,10-tridecafluorodecyl)but-2-enedioic acid.

Molecular Properties

Compound Name(Z)-2,3-bis(3,3,5,5,7,7,8,8,9,9,10,10,10-tridecafluorodecyl)but-2-enedioic acid
PubChem CID87770049
Molecular FormulaC24H18F26O4
Molecular Weight864.35 g/mol
Exact Mass864.08
IUPAC Name(Z)-2,3-bis(3,3,5,5,7,7,8,8,9,9,10,10,10-tridecafluorodecyl)but-2-enedioic acid
SMILESO=C(O)/C(CCC(F)(F)CC(F)(F)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=C(/CCC(F)(F)CC(F)(F)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C24H18F26O4/c25-13(26,5-15(29,30)7-17(33,34)19(37,38)21(41,42)23(45,46)47)3-1-9(11(51)52)10(12(53)54)2-4-14(27,28)6-16(31,32)8-18(35,36)20(39,40)22(43,44)24(48,49)50/h1-8H2,(H,51,52)(H,53,54)/b10-9-
InChIKeyMPTUELYGUNGUMF-KTKRTIGZSA-N
XLogP11.05
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.35
LogP ≤ 511.05
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 (Z)-2,3-bis(3,3,5,5,7,7,8,8,9,9,10,10,10-tridecafluorodecyl)but-2-enedioic acid?
The IUPAC name of (Z)-2,3-bis(3,3,5,5,7,7,8,8,9,9,10,10,10-tridecafluorodecyl)but-2-enedioic acid (CID 87770049) is (Z)-2,3-bis(3,3,5,5,7,7,8,8,9,9,10,10,10-tridecafluorodecyl)but-2-enedioic acid.
What is the SMILES notation for (Z)-2,3-bis(3,3,5,5,7,7,8,8,9,9,10,10,10-tridecafluorodecyl)but-2-enedioic acid?
The canonical SMILES for (Z)-2,3-bis(3,3,5,5,7,7,8,8,9,9,10,10,10-tridecafluorodecyl)but-2-enedioic acid is O=C(O)/C(CCC(F)(F)CC(F)(F)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=C(/CCC(F)(F)CC(F)(F)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O.
What is the InChIKey of (Z)-2,3-bis(3,3,5,5,7,7,8,8,9,9,10,10,10-tridecafluorodecyl)but-2-enedioic acid?
The InChIKey is MPTUELYGUNGUMF-KTKRTIGZSA-N. The full InChI is InChI=1S/C24H18F26O4/c25-13(26,5-15(29,30)7-17(33,34)19(37,38)21(41,42)23(45,46)47)3-1-9(11(51)52)10(12(53)54)2-4-14(27,28)6-16(31,32)8-18(35,36)20(39,40)22(43,44)24(48,49)50/h1-8H2,(H,51,52)(H,53,54)/b10-9-.
What are the key properties of (Z)-2,3-bis(3,3,5,5,7,7,8,8,9,9,10,10,10-tridecafluorodecyl)but-2-enedioic acid?
(Z)-2,3-bis(3,3,5,5,7,7,8,8,9,9,10,10,10-tridecafluorodecyl)but-2-enedioic acid has a molecular weight of 864.35 g/mol, XLogP of 11.05, 20 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2,3-bis(3,3,5,5,7,7,8,8,9,9,10,10,10-tridecafluorodecyl)but-2-enedioic acid is sourced from PubChem (CID 87770049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).