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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Related Compounds

(9-methoxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) prop-2-enoate
CID 20727718
[(4R)-10-buta-1,3-dien-2-yloxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] prop-2-enoate
CID 148821501
tert-butyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;methoxy(trimethyl)silane
CID 90822079
tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 91144013
tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 90901644
(12-oxo-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) prop-2-enoate
CID 58667668
ditert-butyl 5-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 89116229
tert-butyl 2-ethenylcyclopropane-1-carboxylate
CID 14140138
1,1-bis(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethyl prop-2-enoate
CID 91159013
butane;2,2-dimethylpropyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;methyl prop-2-enoate
CID 161322337
2-methylpropane;2-methylsulfanylbutan-2-yl 10-acetyloxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;sulfanol
CID 143325662
4-O-tert-butyl 2-O-methyl bicyclo[3.1.0]hexane-2,4-dicarboxylate
CID 53488450

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).