1-O-(3-methylbut-2-enyl) 4-O-[(2,3,4,5,6-pentafluorophenyl)methyl] (E)-but-2-enedioate

C16H13F5O4 — CID 91698700

IUPAC1-O-(3-methylbut-2-enyl) 4-O-[(2,3,4,5,6-pentafluorophenyl)methyl] (E)-but-2-enedioate
SMILESCC(C)=CCOC(=O)/C=C/C(=O)OCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C16H13F5O4/c1-8(2)5-6-24-10(22)3-4-11(23)25-7-9-12(17)14(19)16(21)15(20)13(9)18/h3-5H,6-7H2,1-2H3/b4-3+
InChIKeyPNHTVLINRZLSPW-ONEGZZNKSA-N
MW364.27 g/mol
LogP3.49
Rot. Bonds6

About 1-O-(3-methylbut-2-enyl) 4-O-[(2,3,4,5,6-pentafluorophenyl)methyl] (E)-but-2-enedioate

1-O-(3-methylbut-2-enyl) 4-O-[(2,3,4,5,6-pentafluorophenyl)methyl] (E)-but-2-enedioate (PubChem CID 91698700) has the molecular formula C16H13F5O4 and a molecular weight of 364.27 g/mol. Its IUPAC name is 1-O-(3-methylbut-2-enyl) 4-O-[(2,3,4,5,6-pentafluorophenyl)methyl] (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-(3-methylbut-2-enyl) 4-O-[(2,3,4,5,6-pentafluorophenyl)methyl] (E)-but-2-enedioate
PubChem CID91698700
Molecular FormulaC16H13F5O4
Molecular Weight364.27 g/mol
Exact Mass364.07
IUPAC Name1-O-(3-methylbut-2-enyl) 4-O-[(2,3,4,5,6-pentafluorophenyl)methyl] (E)-but-2-enedioate
SMILESCC(C)=CCOC(=O)/C=C/C(=O)OCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C16H13F5O4/c1-8(2)5-6-24-10(22)3-4-11(23)25-7-9-12(17)14(19)16(21)15(20)13(9)18/h3-5H,6-7H2,1-2H3/b4-3+
InChIKeyPNHTVLINRZLSPW-ONEGZZNKSA-N
XLogP3.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.27
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-(3-methylbut-2-enyl) 4-O-[(2,3,4,5,6-pentafluorophenyl)methyl] (E)-but-2-enedioate?
The IUPAC name of 1-O-(3-methylbut-2-enyl) 4-O-[(2,3,4,5,6-pentafluorophenyl)methyl] (E)-but-2-enedioate (CID 91698700) is 1-O-(3-methylbut-2-enyl) 4-O-[(2,3,4,5,6-pentafluorophenyl)methyl] (E)-but-2-enedioate.
What is the SMILES notation for 1-O-(3-methylbut-2-enyl) 4-O-[(2,3,4,5,6-pentafluorophenyl)methyl] (E)-but-2-enedioate?
The canonical SMILES for 1-O-(3-methylbut-2-enyl) 4-O-[(2,3,4,5,6-pentafluorophenyl)methyl] (E)-but-2-enedioate is CC(C)=CCOC(=O)/C=C/C(=O)OCc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 1-O-(3-methylbut-2-enyl) 4-O-[(2,3,4,5,6-pentafluorophenyl)methyl] (E)-but-2-enedioate?
The InChIKey is PNHTVLINRZLSPW-ONEGZZNKSA-N. The full InChI is InChI=1S/C16H13F5O4/c1-8(2)5-6-24-10(22)3-4-11(23)25-7-9-12(17)14(19)16(21)15(20)13(9)18/h3-5H,6-7H2,1-2H3/b4-3+.
What are the key properties of 1-O-(3-methylbut-2-enyl) 4-O-[(2,3,4,5,6-pentafluorophenyl)methyl] (E)-but-2-enedioate?
1-O-(3-methylbut-2-enyl) 4-O-[(2,3,4,5,6-pentafluorophenyl)methyl] (E)-but-2-enedioate has a molecular weight of 364.27 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(3-methylbut-2-enyl) 4-O-[(2,3,4,5,6-pentafluorophenyl)methyl] (E)-but-2-enedioate is sourced from PubChem (CID 91698700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).