1-O-methyl 4-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) (E)-but-2-enedioate

C13H18O4 — CID 20700762

IUPAC1-O-methyl 4-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OC1(C)CC2CCC1C2
InChIInChI=1S/C13H18O4/c1-13(8-9-3-4-10(13)7-9)17-12(15)6-5-11(14)16-2/h5-6,9-10H,3-4,7-8H2,1-2H3/b6-5+
InChIKeyZUZYDQQQNMATNF-AATRIKPKSA-N
MW238.28 g/mol
LogP1.84
Rot. Bonds3

About 1-O-methyl 4-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) (E)-but-2-enedioate

1-O-methyl 4-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) (E)-but-2-enedioate (PubChem CID 20700762) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 1-O-methyl 4-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-methyl 4-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) (E)-but-2-enedioate
PubChem CID20700762
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name1-O-methyl 4-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OC1(C)CC2CCC1C2
InChIInChI=1S/C13H18O4/c1-13(8-9-3-4-10(13)7-9)17-12(15)6-5-11(14)16-2/h5-6,9-10H,3-4,7-8H2,1-2H3/b6-5+
InChIKeyZUZYDQQQNMATNF-AATRIKPKSA-N
XLogP1.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.84
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 1-O-methyl 4-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) (E)-but-2-enedioate?
The IUPAC name of 1-O-methyl 4-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) (E)-but-2-enedioate (CID 20700762) is 1-O-methyl 4-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) (E)-but-2-enedioate.
What is the SMILES notation for 1-O-methyl 4-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) (E)-but-2-enedioate?
The canonical SMILES for 1-O-methyl 4-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) (E)-but-2-enedioate is COC(=O)/C=C/C(=O)OC1(C)CC2CCC1C2.
What is the InChIKey of 1-O-methyl 4-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) (E)-but-2-enedioate?
The InChIKey is ZUZYDQQQNMATNF-AATRIKPKSA-N. The full InChI is InChI=1S/C13H18O4/c1-13(8-9-3-4-10(13)7-9)17-12(15)6-5-11(14)16-2/h5-6,9-10H,3-4,7-8H2,1-2H3/b6-5+.
What are the key properties of 1-O-methyl 4-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) (E)-but-2-enedioate?
1-O-methyl 4-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) (E)-but-2-enedioate has a molecular weight of 238.28 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-(2-methyl-2-bicyclo[2.2.1]heptanyl) (E)-but-2-enedioate is sourced from PubChem (CID 20700762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).