2-O-[(2Z)-cyclooct-2-en-1-yl] 1-O-methyl benzene-1,2-dicarboxylate

C17H20O4 — CID 101173390

IUPAC2-O-[(2Z)-cyclooct-2-en-1-yl] 1-O-methyl benzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccccc1C(=O)OC1/C=C\CCCCC1
InChIInChI=1S/C17H20O4/c1-20-16(18)14-11-7-8-12-15(14)17(19)21-13-9-5-3-2-4-6-10-13/h5,7-9,11-13H,2-4,6,10H2,1H3/b9-5-
InChIKeyKTWXIVGIVDIPDC-UITAMQMPSA-N
MW288.34 g/mol
LogP3.52
Rot. Bonds3

About 2-O-[(2Z)-cyclooct-2-en-1-yl] 1-O-methyl benzene-1,2-dicarboxylate

2-O-[(2Z)-cyclooct-2-en-1-yl] 1-O-methyl benzene-1,2-dicarboxylate (PubChem CID 101173390) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is 2-O-[(2Z)-cyclooct-2-en-1-yl] 1-O-methyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-[(2Z)-cyclooct-2-en-1-yl] 1-O-methyl benzene-1,2-dicarboxylate
PubChem CID101173390
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Name2-O-[(2Z)-cyclooct-2-en-1-yl] 1-O-methyl benzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccccc1C(=O)OC1/C=C\CCCCC1
InChIInChI=1S/C17H20O4/c1-20-16(18)14-11-7-8-12-15(14)17(19)21-13-9-5-3-2-4-6-10-13/h5,7-9,11-13H,2-4,6,10H2,1H3/b9-5-
InChIKeyKTWXIVGIVDIPDC-UITAMQMPSA-N
XLogP3.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-O-[(2Z)-cyclooct-2-en-1-yl] 1-O-methyl benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-[(2Z)-cyclooct-2-en-1-yl] 1-O-methyl benzene-1,2-dicarboxylate (CID 101173390) is 2-O-[(2Z)-cyclooct-2-en-1-yl] 1-O-methyl benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-[(2Z)-cyclooct-2-en-1-yl] 1-O-methyl benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-[(2Z)-cyclooct-2-en-1-yl] 1-O-methyl benzene-1,2-dicarboxylate is COC(=O)c1ccccc1C(=O)OC1/C=C\CCCCC1.
What is the InChIKey of 2-O-[(2Z)-cyclooct-2-en-1-yl] 1-O-methyl benzene-1,2-dicarboxylate?
The InChIKey is KTWXIVGIVDIPDC-UITAMQMPSA-N. The full InChI is InChI=1S/C17H20O4/c1-20-16(18)14-11-7-8-12-15(14)17(19)21-13-9-5-3-2-4-6-10-13/h5,7-9,11-13H,2-4,6,10H2,1H3/b9-5-.
What are the key properties of 2-O-[(2Z)-cyclooct-2-en-1-yl] 1-O-methyl benzene-1,2-dicarboxylate?
2-O-[(2Z)-cyclooct-2-en-1-yl] 1-O-methyl benzene-1,2-dicarboxylate has a molecular weight of 288.34 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[(2Z)-cyclooct-2-en-1-yl] 1-O-methyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 101173390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).