2-O-(cyclopenta-1,3-diene-1-carbonyl) 1-O-ethyl oxalate

C10H10O5 — CID 89319367

IUPAC2-O-(cyclopenta-1,3-diene-1-carbonyl) 1-O-ethyl oxalate
SMILESCCOC(=O)C(=O)OC(=O)C1=CC=CC1
InChIInChI=1S/C10H10O5/c1-2-14-9(12)10(13)15-8(11)7-5-3-4-6-7/h3-5H,2,6H2,1H3
InChIKeyBCWDGJQSWFUCQI-UHFFFAOYSA-N
MW210.18 g/mol
LogP0.51
Rot. Bonds2

About 2-O-(cyclopenta-1,3-diene-1-carbonyl) 1-O-ethyl oxalate

2-O-(cyclopenta-1,3-diene-1-carbonyl) 1-O-ethyl oxalate (PubChem CID 89319367) has the molecular formula C10H10O5 and a molecular weight of 210.18 g/mol. Its IUPAC name is 2-O-(cyclopenta-1,3-diene-1-carbonyl) 1-O-ethyl oxalate.

Molecular Properties

Compound Name2-O-(cyclopenta-1,3-diene-1-carbonyl) 1-O-ethyl oxalate
PubChem CID89319367
Molecular FormulaC10H10O5
Molecular Weight210.18 g/mol
Exact Mass210.05
IUPAC Name2-O-(cyclopenta-1,3-diene-1-carbonyl) 1-O-ethyl oxalate
SMILESCCOC(=O)C(=O)OC(=O)C1=CC=CC1
InChIInChI=1S/C10H10O5/c1-2-14-9(12)10(13)15-8(11)7-5-3-4-6-7/h3-5H,2,6H2,1H3
InChIKeyBCWDGJQSWFUCQI-UHFFFAOYSA-N
XLogP0.51
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.18
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-O-(cyclopenta-1,3-diene-1-carbonyl) 1-O-ethyl oxalate?
The IUPAC name of 2-O-(cyclopenta-1,3-diene-1-carbonyl) 1-O-ethyl oxalate (CID 89319367) is 2-O-(cyclopenta-1,3-diene-1-carbonyl) 1-O-ethyl oxalate.
What is the SMILES notation for 2-O-(cyclopenta-1,3-diene-1-carbonyl) 1-O-ethyl oxalate?
The canonical SMILES for 2-O-(cyclopenta-1,3-diene-1-carbonyl) 1-O-ethyl oxalate is CCOC(=O)C(=O)OC(=O)C1=CC=CC1.
What is the InChIKey of 2-O-(cyclopenta-1,3-diene-1-carbonyl) 1-O-ethyl oxalate?
The InChIKey is BCWDGJQSWFUCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O5/c1-2-14-9(12)10(13)15-8(11)7-5-3-4-6-7/h3-5H,2,6H2,1H3.
What are the key properties of 2-O-(cyclopenta-1,3-diene-1-carbonyl) 1-O-ethyl oxalate?
2-O-(cyclopenta-1,3-diene-1-carbonyl) 1-O-ethyl oxalate has a molecular weight of 210.18 g/mol, XLogP of 0.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(cyclopenta-1,3-diene-1-carbonyl) 1-O-ethyl oxalate is sourced from PubChem (CID 89319367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).