ditert-butyl 2-(bicyclo[2.2.1]hept-2-ene-1-carbonyl)propanedioate

C19H28O5 — CID 70169863

IUPACditert-butyl 2-(bicyclo[2.2.1]hept-2-ene-1-carbonyl)propanedioate
SMILESCC(C)(C)OC(=O)C(C(=O)OC(C)(C)C)C(=O)C12C=CC(CC1)C2
InChIInChI=1S/C19H28O5/c1-17(2,3)23-15(21)13(16(22)24-18(4,5)6)14(20)19-9-7-12(11-19)8-10-19/h7,9,12-13H,8,10-11H2,1-6H3
InChIKeyUTZHCAFEOONYOG-UHFFFAOYSA-N
MW336.43 g/mol
LogP3.21
Rot. Bonds4

About ditert-butyl 2-(bicyclo[2.2.1]hept-2-ene-1-carbonyl)propanedioate

ditert-butyl 2-(bicyclo[2.2.1]hept-2-ene-1-carbonyl)propanedioate (PubChem CID 70169863) has the molecular formula C19H28O5 and a molecular weight of 336.43 g/mol. Its IUPAC name is ditert-butyl 2-(bicyclo[2.2.1]hept-2-ene-1-carbonyl)propanedioate.

Molecular Properties

Compound Nameditert-butyl 2-(bicyclo[2.2.1]hept-2-ene-1-carbonyl)propanedioate
PubChem CID70169863
Molecular FormulaC19H28O5
Molecular Weight336.43 g/mol
Exact Mass336.19
IUPAC Nameditert-butyl 2-(bicyclo[2.2.1]hept-2-ene-1-carbonyl)propanedioate
SMILESCC(C)(C)OC(=O)C(C(=O)OC(C)(C)C)C(=O)C12C=CC(CC1)C2
InChIInChI=1S/C19H28O5/c1-17(2,3)23-15(21)13(16(22)24-18(4,5)6)14(20)19-9-7-12(11-19)8-10-19/h7,9,12-13H,8,10-11H2,1-6H3
InChIKeyUTZHCAFEOONYOG-UHFFFAOYSA-N
XLogP3.21
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-(bicyclo[2.2.1]hept-2-ene-1-carbonyl)propanedioate?
The IUPAC name of ditert-butyl 2-(bicyclo[2.2.1]hept-2-ene-1-carbonyl)propanedioate (CID 70169863) is ditert-butyl 2-(bicyclo[2.2.1]hept-2-ene-1-carbonyl)propanedioate.
What is the SMILES notation for ditert-butyl 2-(bicyclo[2.2.1]hept-2-ene-1-carbonyl)propanedioate?
The canonical SMILES for ditert-butyl 2-(bicyclo[2.2.1]hept-2-ene-1-carbonyl)propanedioate is CC(C)(C)OC(=O)C(C(=O)OC(C)(C)C)C(=O)C12C=CC(CC1)C2.
What is the InChIKey of ditert-butyl 2-(bicyclo[2.2.1]hept-2-ene-1-carbonyl)propanedioate?
The InChIKey is UTZHCAFEOONYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O5/c1-17(2,3)23-15(21)13(16(22)24-18(4,5)6)14(20)19-9-7-12(11-19)8-10-19/h7,9,12-13H,8,10-11H2,1-6H3.
What are the key properties of ditert-butyl 2-(bicyclo[2.2.1]hept-2-ene-1-carbonyl)propanedioate?
ditert-butyl 2-(bicyclo[2.2.1]hept-2-ene-1-carbonyl)propanedioate has a molecular weight of 336.43 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-(bicyclo[2.2.1]hept-2-ene-1-carbonyl)propanedioate is sourced from PubChem (CID 70169863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).