bis(3,3,3-trifluoropropyl) 2,3-bis(2-methylpropyl)but-2-enedioate

C18H26F6O4 — CID 91009711

IUPACbis(3,3,3-trifluoropropyl) 2,3-bis(2-methylpropyl)but-2-enedioate
SMILESCC(C)CC(C(=O)OCCC(F)(F)F)=C(CC(C)C)C(=O)OCCC(F)(F)F
InChIInChI=1S/C18H26F6O4/c1-11(2)9-13(15(25)27-7-5-17(19,20)21)14(10-12(3)4)16(26)28-8-6-18(22,23)24/h11-12H,5-10H2,1-4H3
InChIKeyLCSBBYDVURYNNO-UHFFFAOYSA-N
MW420.39 g/mol
LogP5.37
Rot. Bonds10

About bis(3,3,3-trifluoropropyl) 2,3-bis(2-methylpropyl)but-2-enedioate

bis(3,3,3-trifluoropropyl) 2,3-bis(2-methylpropyl)but-2-enedioate (PubChem CID 91009711) has the molecular formula C18H26F6O4 and a molecular weight of 420.39 g/mol. Its IUPAC name is bis(3,3,3-trifluoropropyl) 2,3-bis(2-methylpropyl)but-2-enedioate.

Molecular Properties

Compound Namebis(3,3,3-trifluoropropyl) 2,3-bis(2-methylpropyl)but-2-enedioate
PubChem CID91009711
Molecular FormulaC18H26F6O4
Molecular Weight420.39 g/mol
Exact Mass420.17
IUPAC Namebis(3,3,3-trifluoropropyl) 2,3-bis(2-methylpropyl)but-2-enedioate
SMILESCC(C)CC(C(=O)OCCC(F)(F)F)=C(CC(C)C)C(=O)OCCC(F)(F)F
InChIInChI=1S/C18H26F6O4/c1-11(2)9-13(15(25)27-7-5-17(19,20)21)14(10-12(3)4)16(26)28-8-6-18(22,23)24/h11-12H,5-10H2,1-4H3
InChIKeyLCSBBYDVURYNNO-UHFFFAOYSA-N
XLogP5.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.39
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(3,3,3-trifluoropropyl) 2,3-bis(2-methylpropyl)but-2-enedioate?
The IUPAC name of bis(3,3,3-trifluoropropyl) 2,3-bis(2-methylpropyl)but-2-enedioate (CID 91009711) is bis(3,3,3-trifluoropropyl) 2,3-bis(2-methylpropyl)but-2-enedioate.
What is the SMILES notation for bis(3,3,3-trifluoropropyl) 2,3-bis(2-methylpropyl)but-2-enedioate?
The canonical SMILES for bis(3,3,3-trifluoropropyl) 2,3-bis(2-methylpropyl)but-2-enedioate is CC(C)CC(C(=O)OCCC(F)(F)F)=C(CC(C)C)C(=O)OCCC(F)(F)F.
What is the InChIKey of bis(3,3,3-trifluoropropyl) 2,3-bis(2-methylpropyl)but-2-enedioate?
The InChIKey is LCSBBYDVURYNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F6O4/c1-11(2)9-13(15(25)27-7-5-17(19,20)21)14(10-12(3)4)16(26)28-8-6-18(22,23)24/h11-12H,5-10H2,1-4H3.
What are the key properties of bis(3,3,3-trifluoropropyl) 2,3-bis(2-methylpropyl)but-2-enedioate?
bis(3,3,3-trifluoropropyl) 2,3-bis(2-methylpropyl)but-2-enedioate has a molecular weight of 420.39 g/mol, XLogP of 5.37, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,3,3-trifluoropropyl) 2,3-bis(2-methylpropyl)but-2-enedioate is sourced from PubChem (CID 91009711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).