methyl oxepine-2-carboxylate

C8H8O3 — CID 45090123

IUPACmethyl oxepine-2-carboxylate
SMILESCOC(=O)C1=CC=CC=CO1
InChIInChI=1S/C8H8O3/c1-10-8(9)7-5-3-2-4-6-11-7/h2-6H,1H3
InChIKeyLGWGHIVCHVTBRS-UHFFFAOYSA-N
MW152.15 g/mol
LogP1.14
Rot. Bonds1

About methyl oxepine-2-carboxylate

methyl oxepine-2-carboxylate (PubChem CID 45090123) has the molecular formula C8H8O3 and a molecular weight of 152.15 g/mol. Its IUPAC name is methyl oxepine-2-carboxylate.

Molecular Properties

Compound Namemethyl oxepine-2-carboxylate
PubChem CID45090123
Molecular FormulaC8H8O3
Molecular Weight152.15 g/mol
Exact Mass152.05
IUPAC Namemethyl oxepine-2-carboxylate
SMILESCOC(=O)C1=CC=CC=CO1
InChIInChI=1S/C8H8O3/c1-10-8(9)7-5-3-2-4-6-11-7/h2-6H,1H3
InChIKeyLGWGHIVCHVTBRS-UHFFFAOYSA-N
XLogP1.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.15
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl oxepine-2-carboxylate?
The IUPAC name of methyl oxepine-2-carboxylate (CID 45090123) is methyl oxepine-2-carboxylate.
What is the SMILES notation for methyl oxepine-2-carboxylate?
The canonical SMILES for methyl oxepine-2-carboxylate is COC(=O)C1=CC=CC=CO1.
What is the InChIKey of methyl oxepine-2-carboxylate?
The InChIKey is LGWGHIVCHVTBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3/c1-10-8(9)7-5-3-2-4-6-11-7/h2-6H,1H3.
What are the key properties of methyl oxepine-2-carboxylate?
methyl oxepine-2-carboxylate has a molecular weight of 152.15 g/mol, XLogP of 1.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl oxepine-2-carboxylate is sourced from PubChem (CID 45090123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).