5-O-methyl 1-O-(oxepan-2-yl) (E)-pent-2-enedioate

C12H18O5 — CID 146659879

IUPAC5-O-methyl 1-O-(oxepan-2-yl) (E)-pent-2-enedioate
SMILESCOC(=O)C/C=C/C(=O)OC1CCCCCO1
InChIInChI=1S/C12H18O5/c1-15-10(13)6-5-7-11(14)17-12-8-3-2-4-9-16-12/h5,7,12H,2-4,6,8-9H2,1H3/b7-5+
InChIKeyHQSNOWIZUPQHBB-FNORWQNLSA-N
MW242.27 g/mol
LogP1.57
Rot. Bonds4

About 5-O-methyl 1-O-(oxepan-2-yl) (E)-pent-2-enedioate

5-O-methyl 1-O-(oxepan-2-yl) (E)-pent-2-enedioate (PubChem CID 146659879) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is 5-O-methyl 1-O-(oxepan-2-yl) (E)-pent-2-enedioate.

Molecular Properties

Compound Name5-O-methyl 1-O-(oxepan-2-yl) (E)-pent-2-enedioate
PubChem CID146659879
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name5-O-methyl 1-O-(oxepan-2-yl) (E)-pent-2-enedioate
SMILESCOC(=O)C/C=C/C(=O)OC1CCCCCO1
InChIInChI=1S/C12H18O5/c1-15-10(13)6-5-7-11(14)17-12-8-3-2-4-9-16-12/h5,7,12H,2-4,6,8-9H2,1H3/b7-5+
InChIKeyHQSNOWIZUPQHBB-FNORWQNLSA-N
XLogP1.57
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 5-O-methyl 1-O-(oxepan-2-yl) (E)-pent-2-enedioate?
The IUPAC name of 5-O-methyl 1-O-(oxepan-2-yl) (E)-pent-2-enedioate (CID 146659879) is 5-O-methyl 1-O-(oxepan-2-yl) (E)-pent-2-enedioate.
What is the SMILES notation for 5-O-methyl 1-O-(oxepan-2-yl) (E)-pent-2-enedioate?
The canonical SMILES for 5-O-methyl 1-O-(oxepan-2-yl) (E)-pent-2-enedioate is COC(=O)C/C=C/C(=O)OC1CCCCCO1.
What is the InChIKey of 5-O-methyl 1-O-(oxepan-2-yl) (E)-pent-2-enedioate?
The InChIKey is HQSNOWIZUPQHBB-FNORWQNLSA-N. The full InChI is InChI=1S/C12H18O5/c1-15-10(13)6-5-7-11(14)17-12-8-3-2-4-9-16-12/h5,7,12H,2-4,6,8-9H2,1H3/b7-5+.
What are the key properties of 5-O-methyl 1-O-(oxepan-2-yl) (E)-pent-2-enedioate?
5-O-methyl 1-O-(oxepan-2-yl) (E)-pent-2-enedioate has a molecular weight of 242.27 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-methyl 1-O-(oxepan-2-yl) (E)-pent-2-enedioate is sourced from PubChem (CID 146659879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).