dipropan-2-yl 7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

C14H18O5 — CID 102483593

IUPACdipropan-2-yl 7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCC(C)OC(=O)C1=C(C(=O)OC(C)C)C2C=CC1O2
InChIInChI=1S/C14H18O5/c1-7(2)17-13(15)11-9-5-6-10(19-9)12(11)14(16)18-8(3)4/h5-10H,1-4H3
InChIKeyKBTAHZNDNLVTJS-UHFFFAOYSA-N
MW266.29 g/mol
LogP1.52
Rot. Bonds4

About dipropan-2-yl 7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

dipropan-2-yl 7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (PubChem CID 102483593) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is dipropan-2-yl 7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.

Molecular Properties

Compound Namedipropan-2-yl 7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
PubChem CID102483593
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Namedipropan-2-yl 7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCC(C)OC(=O)C1=C(C(=O)OC(C)C)C2C=CC1O2
InChIInChI=1S/C14H18O5/c1-7(2)17-13(15)11-9-5-6-10(19-9)12(11)14(16)18-8(3)4/h5-10H,1-4H3
InChIKeyKBTAHZNDNLVTJS-UHFFFAOYSA-N
XLogP1.52
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 dipropan-2-yl 7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The IUPAC name of dipropan-2-yl 7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (CID 102483593) is dipropan-2-yl 7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.
What is the SMILES notation for dipropan-2-yl 7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The canonical SMILES for dipropan-2-yl 7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is CC(C)OC(=O)C1=C(C(=O)OC(C)C)C2C=CC1O2.
What is the InChIKey of dipropan-2-yl 7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The InChIKey is KBTAHZNDNLVTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5/c1-7(2)17-13(15)11-9-5-6-10(19-9)12(11)14(16)18-8(3)4/h5-10H,1-4H3.
What are the key properties of dipropan-2-yl 7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
dipropan-2-yl 7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate has a molecular weight of 266.29 g/mol, XLogP of 1.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is sourced from PubChem (CID 102483593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).