7-propan-2-ylidenebicyclo[2.2.1]heptane-2,3-dicarboxylate

C12H14O4-2 — CID 73140456

IUPAC7-propan-2-ylidenebicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCC(C)=C1C2CCC1C(C(=O)[O-])C2C(=O)[O-]
InChIInChI=1S/C12H16O4/c1-5(2)8-6-3-4-7(8)10(12(15)16)9(6)11(13)14/h6-7,9-10H,3-4H2,1-2H3,(H,13,14)(H,15,16)/p-2
InChIKeyPOESARFBVDOHKT-UHFFFAOYSA-L
MW222.24 g/mol
LogP-0.91
Rot. Bonds2

About 7-propan-2-ylidenebicyclo[2.2.1]heptane-2,3-dicarboxylate

7-propan-2-ylidenebicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 73140456) has the molecular formula C12H14O4-2 and a molecular weight of 222.24 g/mol. Its IUPAC name is 7-propan-2-ylidenebicyclo[2.2.1]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Name7-propan-2-ylidenebicyclo[2.2.1]heptane-2,3-dicarboxylate
PubChem CID73140456
Molecular FormulaC12H14O4-2
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name7-propan-2-ylidenebicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCC(C)=C1C2CCC1C(C(=O)[O-])C2C(=O)[O-]
InChIInChI=1S/C12H16O4/c1-5(2)8-6-3-4-7(8)10(12(15)16)9(6)11(13)14/h6-7,9-10H,3-4H2,1-2H3,(H,13,14)(H,15,16)/p-2
InChIKeyPOESARFBVDOHKT-UHFFFAOYSA-L
XLogP-0.91
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 5-0.91
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 7-propan-2-ylidenebicyclo[2.2.1]heptane-2,3-dicarboxylate?
The IUPAC name of 7-propan-2-ylidenebicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 73140456) is 7-propan-2-ylidenebicyclo[2.2.1]heptane-2,3-dicarboxylate.
What is the SMILES notation for 7-propan-2-ylidenebicyclo[2.2.1]heptane-2,3-dicarboxylate?
The canonical SMILES for 7-propan-2-ylidenebicyclo[2.2.1]heptane-2,3-dicarboxylate is CC(C)=C1C2CCC1C(C(=O)[O-])C2C(=O)[O-].
What is the InChIKey of 7-propan-2-ylidenebicyclo[2.2.1]heptane-2,3-dicarboxylate?
The InChIKey is POESARFBVDOHKT-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H16O4/c1-5(2)8-6-3-4-7(8)10(12(15)16)9(6)11(13)14/h6-7,9-10H,3-4H2,1-2H3,(H,13,14)(H,15,16)/p-2.
What are the key properties of 7-propan-2-ylidenebicyclo[2.2.1]heptane-2,3-dicarboxylate?
7-propan-2-ylidenebicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 222.24 g/mol, XLogP of -0.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-propan-2-ylidenebicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 73140456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).