tert-butyl 9-prop-2-enoyloxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

C20H28O4 — CID 10246191

IUPACtert-butyl 9-prop-2-enoyloxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESC=CC(=O)OC1CC2CC1C1C3CC(C(=O)OC(C)(C)C)C(C3)C21
InChIInChI=1S/C20H28O4/c1-5-16(21)23-15-9-11-8-14(15)18-10-6-12(17(11)18)13(7-10)19(22)24-20(2,3)4/h5,10-15,17-18H,1,6-9H2,2-4H3
InChIKeyDFJJHAXJJHQELC-UHFFFAOYSA-N
MW332.44 g/mol
LogP3.35
Rot. Bonds3

About tert-butyl 9-prop-2-enoyloxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

tert-butyl 9-prop-2-enoyloxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (PubChem CID 10246191) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is tert-butyl 9-prop-2-enoyloxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-prop-2-enoyloxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
PubChem CID10246191
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Nametert-butyl 9-prop-2-enoyloxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESC=CC(=O)OC1CC2CC1C1C3CC(C(=O)OC(C)(C)C)C(C3)C21
InChIInChI=1S/C20H28O4/c1-5-16(21)23-15-9-11-8-14(15)18-10-6-12(17(11)18)13(7-10)19(22)24-20(2,3)4/h5,10-15,17-18H,1,6-9H2,2-4H3
InChIKeyDFJJHAXJJHQELC-UHFFFAOYSA-N
XLogP3.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', '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 9-prop-2-enoyloxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The IUPAC name of tert-butyl 9-prop-2-enoyloxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (CID 10246191) is tert-butyl 9-prop-2-enoyloxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.
What is the SMILES notation for tert-butyl 9-prop-2-enoyloxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The canonical SMILES for tert-butyl 9-prop-2-enoyloxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is C=CC(=O)OC1CC2CC1C1C3CC(C(=O)OC(C)(C)C)C(C3)C21.
What is the InChIKey of tert-butyl 9-prop-2-enoyloxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The InChIKey is DFJJHAXJJHQELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O4/c1-5-16(21)23-15-9-11-8-14(15)18-10-6-12(17(11)18)13(7-10)19(22)24-20(2,3)4/h5,10-15,17-18H,1,6-9H2,2-4H3.
What are the key properties of tert-butyl 9-prop-2-enoyloxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
tert-butyl 9-prop-2-enoyloxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate has a molecular weight of 332.44 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-prop-2-enoyloxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is sourced from PubChem (CID 10246191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).