[13-(3,3-dimethylbutanoyloxy)-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] 3,3-dimethylbutanoate

C26H36O4 — CID 166987432

IUPAC[13-(3,3-dimethylbutanoyloxy)-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)OC1C2CC(C1OC(=O)CC(C)(C)C)C1c3ccccc3CC21
InChIInChI=1S/C26H36O4/c1-25(2,3)13-20(27)29-23-18-12-19(24(23)30-21(28)14-26(4,5)6)22-16-10-8-7-9-15(16)11-17(18)22/h7-10,17-19,22-24H,11-14H2,1-6H3
InChIKeyXUSRSOUQBPNNQQ-UHFFFAOYSA-N
MW412.57 g/mol
LogP5.29
Rot. Bonds4

About [13-(3,3-dimethylbutanoyloxy)-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] 3,3-dimethylbutanoate

[13-(3,3-dimethylbutanoyloxy)-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] 3,3-dimethylbutanoate (PubChem CID 166987432) has the molecular formula C26H36O4 and a molecular weight of 412.57 g/mol. Its IUPAC name is [13-(3,3-dimethylbutanoyloxy)-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] 3,3-dimethylbutanoate.

Molecular Properties

Compound Name[13-(3,3-dimethylbutanoyloxy)-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] 3,3-dimethylbutanoate
PubChem CID166987432
Molecular FormulaC26H36O4
Molecular Weight412.57 g/mol
Exact Mass412.26
IUPAC Name[13-(3,3-dimethylbutanoyloxy)-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)OC1C2CC(C1OC(=O)CC(C)(C)C)C1c3ccccc3CC21
InChIInChI=1S/C26H36O4/c1-25(2,3)13-20(27)29-23-18-12-19(24(23)30-21(28)14-26(4,5)6)22-16-10-8-7-9-15(16)11-17(18)22/h7-10,17-19,22-24H,11-14H2,1-6H3
InChIKeyXUSRSOUQBPNNQQ-UHFFFAOYSA-N
XLogP5.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.57
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [13-(3,3-dimethylbutanoyloxy)-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] 3,3-dimethylbutanoate?
The IUPAC name of [13-(3,3-dimethylbutanoyloxy)-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] 3,3-dimethylbutanoate (CID 166987432) is [13-(3,3-dimethylbutanoyloxy)-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] 3,3-dimethylbutanoate.
What is the SMILES notation for [13-(3,3-dimethylbutanoyloxy)-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] 3,3-dimethylbutanoate?
The canonical SMILES for [13-(3,3-dimethylbutanoyloxy)-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] 3,3-dimethylbutanoate is CC(C)(C)CC(=O)OC1C2CC(C1OC(=O)CC(C)(C)C)C1c3ccccc3CC21.
What is the InChIKey of [13-(3,3-dimethylbutanoyloxy)-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] 3,3-dimethylbutanoate?
The InChIKey is XUSRSOUQBPNNQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O4/c1-25(2,3)13-20(27)29-23-18-12-19(24(23)30-21(28)14-26(4,5)6)22-16-10-8-7-9-15(16)11-17(18)22/h7-10,17-19,22-24H,11-14H2,1-6H3.
What are the key properties of [13-(3,3-dimethylbutanoyloxy)-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] 3,3-dimethylbutanoate?
[13-(3,3-dimethylbutanoyloxy)-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] 3,3-dimethylbutanoate has a molecular weight of 412.57 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [13-(3,3-dimethylbutanoyloxy)-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] 3,3-dimethylbutanoate is sourced from PubChem (CID 166987432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).