tert-butyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;tert-butyl prop-2-enoate;furan-2,5-dione;2-hydroxyethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

C33H46O10 — CID 86619237

IUPACtert-butyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;tert-butyl prop-2-enoate;furan-2,5-dione;2-hydroxyethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESC=CC(=O)OC(C)(C)C.CC(C)(C)OC(=O)C1CC2C=CC1C2.O=C(OCCO)C1CC2C=CC1C2.O=C1C=CC(=O)O1
InChIInChI=1S/C12H18O2.C10H14O3.C7H12O2.C4H2O3/c1-12(2,3)14-11(13)10-7-8-4-5-9(10)6-8;11-3-4-13-10(12)9-6-7-1-2-8(9)5-7;1-5-6(8)9-7(2,3)4;5-3-1-2-4(6)7-3/h4-5,8-10H,6-7H2,1-3H3;1-2,7-9,11H,3-6H2;5H,1H2,2-4H3;1-2H
InChIKeyCWRZHXJRXHGFTA-UHFFFAOYSA-N
MW602.72 g/mol
LogP4.41
Rot. Bonds5

About tert-butyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;tert-butyl prop-2-enoate;furan-2,5-dione;2-hydroxyethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

tert-butyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;tert-butyl prop-2-enoate;furan-2,5-dione;2-hydroxyethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 86619237) has the molecular formula C33H46O10 and a molecular weight of 602.72 g/mol. Its IUPAC name is tert-butyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;tert-butyl prop-2-enoate;furan-2,5-dione;2-hydroxyethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;tert-butyl prop-2-enoate;furan-2,5-dione;2-hydroxyethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID86619237
Molecular FormulaC33H46O10
Molecular Weight602.72 g/mol
Exact Mass602.31
IUPAC Nametert-butyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;tert-butyl prop-2-enoate;furan-2,5-dione;2-hydroxyethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESC=CC(=O)OC(C)(C)C.CC(C)(C)OC(=O)C1CC2C=CC1C2.O=C(OCCO)C1CC2C=CC1C2.O=C1C=CC(=O)O1
InChIInChI=1S/C12H18O2.C10H14O3.C7H12O2.C4H2O3/c1-12(2,3)14-11(13)10-7-8-4-5-9(10)6-8;11-3-4-13-10(12)9-6-7-1-2-8(9)5-7;1-5-6(8)9-7(2,3)4;5-3-1-2-4(6)7-3/h4-5,8-10H,6-7H2,1-3H3;1-2,7-9,11H,3-6H2;5H,1H2,2-4H3;1-2H
InChIKeyCWRZHXJRXHGFTA-UHFFFAOYSA-N
XLogP4.41
TPSA142.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.72
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;tert-butyl prop-2-enoate;furan-2,5-dione;2-hydroxyethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of tert-butyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;tert-butyl prop-2-enoate;furan-2,5-dione;2-hydroxyethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 86619237) is tert-butyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;tert-butyl prop-2-enoate;furan-2,5-dione;2-hydroxyethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for tert-butyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;tert-butyl prop-2-enoate;furan-2,5-dione;2-hydroxyethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for tert-butyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;tert-butyl prop-2-enoate;furan-2,5-dione;2-hydroxyethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is C=CC(=O)OC(C)(C)C.CC(C)(C)OC(=O)C1CC2C=CC1C2.O=C(OCCO)C1CC2C=CC1C2.O=C1C=CC(=O)O1.
What is the InChIKey of tert-butyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;tert-butyl prop-2-enoate;furan-2,5-dione;2-hydroxyethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is CWRZHXJRXHGFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2.C10H14O3.C7H12O2.C4H2O3/c1-12(2,3)14-11(13)10-7-8-4-5-9(10)6-8;11-3-4-13-10(12)9-6-7-1-2-8(9)5-7;1-5-6(8)9-7(2,3)4;5-3-1-2-4(6)7-3/h4-5,8-10H,6-7H2,1-3H3;1-2,7-9,11H,3-6H2;5H,1H2,2-4H3;1-2H.
What are the key properties of tert-butyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;tert-butyl prop-2-enoate;furan-2,5-dione;2-hydroxyethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
tert-butyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;tert-butyl prop-2-enoate;furan-2,5-dione;2-hydroxyethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 602.72 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl bicyclo[2.2.1]hept-5-ene-2-carboxylate;tert-butyl prop-2-enoate;furan-2,5-dione;2-hydroxyethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 86619237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).