2-O-cyclohexa-1,3-dien-1-yl 1-O-prop-2-ynyl oxalate

C11H10O4 — CID 118198486

IUPAC2-O-cyclohexa-1,3-dien-1-yl 1-O-prop-2-ynyl oxalate
SMILESC#CCOC(=O)C(=O)OC1=CC=CCC1
InChIInChI=1S/C11H10O4/c1-2-8-14-10(12)11(13)15-9-6-4-3-5-7-9/h1,3-4,6H,5,7-8H2
InChIKeyJBWQWGAZCKENGH-UHFFFAOYSA-N
MW206.20 g/mol
LogP0.94
Rot. Bonds2

About 2-O-cyclohexa-1,3-dien-1-yl 1-O-prop-2-ynyl oxalate

2-O-cyclohexa-1,3-dien-1-yl 1-O-prop-2-ynyl oxalate (PubChem CID 118198486) has the molecular formula C11H10O4 and a molecular weight of 206.20 g/mol. Its IUPAC name is 2-O-cyclohexa-1,3-dien-1-yl 1-O-prop-2-ynyl oxalate.

Molecular Properties

Compound Name2-O-cyclohexa-1,3-dien-1-yl 1-O-prop-2-ynyl oxalate
PubChem CID118198486
Molecular FormulaC11H10O4
Molecular Weight206.20 g/mol
Exact Mass206.06
IUPAC Name2-O-cyclohexa-1,3-dien-1-yl 1-O-prop-2-ynyl oxalate
SMILESC#CCOC(=O)C(=O)OC1=CC=CCC1
InChIInChI=1S/C11H10O4/c1-2-8-14-10(12)11(13)15-9-6-4-3-5-7-9/h1,3-4,6H,5,7-8H2
InChIKeyJBWQWGAZCKENGH-UHFFFAOYSA-N
XLogP0.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-O-cyclohexa-1,3-dien-1-yl 1-O-prop-2-ynyl oxalate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-O-cyclohexa-1,3-dien-1-yl 1-O-prop-2-ynyl oxalate?
The IUPAC name of 2-O-cyclohexa-1,3-dien-1-yl 1-O-prop-2-ynyl oxalate (CID 118198486) is 2-O-cyclohexa-1,3-dien-1-yl 1-O-prop-2-ynyl oxalate.
What is the SMILES notation for 2-O-cyclohexa-1,3-dien-1-yl 1-O-prop-2-ynyl oxalate?
The canonical SMILES for 2-O-cyclohexa-1,3-dien-1-yl 1-O-prop-2-ynyl oxalate is C#CCOC(=O)C(=O)OC1=CC=CCC1.
What is the InChIKey of 2-O-cyclohexa-1,3-dien-1-yl 1-O-prop-2-ynyl oxalate?
The InChIKey is JBWQWGAZCKENGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O4/c1-2-8-14-10(12)11(13)15-9-6-4-3-5-7-9/h1,3-4,6H,5,7-8H2.
What are the key properties of 2-O-cyclohexa-1,3-dien-1-yl 1-O-prop-2-ynyl oxalate?
2-O-cyclohexa-1,3-dien-1-yl 1-O-prop-2-ynyl oxalate has a molecular weight of 206.20 g/mol, XLogP of 0.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-cyclohexa-1,3-dien-1-yl 1-O-prop-2-ynyl oxalate is sourced from PubChem (CID 118198486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).