ditert-butyl bicyclo[7.2.2]trideca-1(11),9,12-triene-10,11-dicarboxylate

C23H34O4 — CID 135066770

IUPACditert-butyl bicyclo[7.2.2]trideca-1(11),9,12-triene-10,11-dicarboxylate
SMILESCC(C)(C)OC(=O)c1c2ccc(c1C(=O)OC(C)(C)C)CCCCCCC2
InChIInChI=1S/C23H34O4/c1-22(2,3)26-20(24)18-16-12-10-8-7-9-11-13-17(15-14-16)19(18)21(25)27-23(4,5)6/h14-15H,7-13H2,1-6H3
InChIKeyRHUWYVYDQPGEOQ-UHFFFAOYSA-N
MW374.52 g/mol
LogP5.65
Rot. Bonds2

About ditert-butyl bicyclo[7.2.2]trideca-1(11),9,12-triene-10,11-dicarboxylate

ditert-butyl bicyclo[7.2.2]trideca-1(11),9,12-triene-10,11-dicarboxylate (PubChem CID 135066770) has the molecular formula C23H34O4 and a molecular weight of 374.52 g/mol. Its IUPAC name is ditert-butyl bicyclo[7.2.2]trideca-1(11),9,12-triene-10,11-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl bicyclo[7.2.2]trideca-1(11),9,12-triene-10,11-dicarboxylate
PubChem CID135066770
Molecular FormulaC23H34O4
Molecular Weight374.52 g/mol
Exact Mass374.25
IUPAC Nameditert-butyl bicyclo[7.2.2]trideca-1(11),9,12-triene-10,11-dicarboxylate
SMILESCC(C)(C)OC(=O)c1c2ccc(c1C(=O)OC(C)(C)C)CCCCCCC2
InChIInChI=1S/C23H34O4/c1-22(2,3)26-20(24)18-16-12-10-8-7-9-11-13-17(15-14-16)19(18)21(25)27-23(4,5)6/h14-15H,7-13H2,1-6H3
InChIKeyRHUWYVYDQPGEOQ-UHFFFAOYSA-N
XLogP5.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.52
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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tert-butyl carbamate;5,6,7,8-tetrahydronaphthalene-2-carbaldehyde
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tert-butyl N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]carbamate
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Frequently Asked Questions

What is the IUPAC name of ditert-butyl bicyclo[7.2.2]trideca-1(11),9,12-triene-10,11-dicarboxylate?
The IUPAC name of ditert-butyl bicyclo[7.2.2]trideca-1(11),9,12-triene-10,11-dicarboxylate (CID 135066770) is ditert-butyl bicyclo[7.2.2]trideca-1(11),9,12-triene-10,11-dicarboxylate.
What is the SMILES notation for ditert-butyl bicyclo[7.2.2]trideca-1(11),9,12-triene-10,11-dicarboxylate?
The canonical SMILES for ditert-butyl bicyclo[7.2.2]trideca-1(11),9,12-triene-10,11-dicarboxylate is CC(C)(C)OC(=O)c1c2ccc(c1C(=O)OC(C)(C)C)CCCCCCC2.
What is the InChIKey of ditert-butyl bicyclo[7.2.2]trideca-1(11),9,12-triene-10,11-dicarboxylate?
The InChIKey is RHUWYVYDQPGEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O4/c1-22(2,3)26-20(24)18-16-12-10-8-7-9-11-13-17(15-14-16)19(18)21(25)27-23(4,5)6/h14-15H,7-13H2,1-6H3.
What are the key properties of ditert-butyl bicyclo[7.2.2]trideca-1(11),9,12-triene-10,11-dicarboxylate?
ditert-butyl bicyclo[7.2.2]trideca-1(11),9,12-triene-10,11-dicarboxylate has a molecular weight of 374.52 g/mol, XLogP of 5.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl bicyclo[7.2.2]trideca-1(11),9,12-triene-10,11-dicarboxylate is sourced from PubChem (CID 135066770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).