3-(6-bicyclo[3.2.2]nonanyl)pentan-3-yl 2,4-dimethyl-2-propan-2-ylpentanoate

C24H44O2 — CID 123544412

IUPAC3-(6-bicyclo[3.2.2]nonanyl)pentan-3-yl 2,4-dimethyl-2-propan-2-ylpentanoate
SMILESCCC(CC)(OC(=O)C(C)(CC(C)C)C(C)C)C1CC2CCCC1CC2
InChIInChI=1S/C24H44O2/c1-8-24(9-2,21-15-19-11-10-12-20(21)14-13-19)26-22(25)23(7,18(5)6)16-17(3)4/h17-21H,8-16H2,1-7H3
InChIKeyJQHYEZJLXFJQBL-UHFFFAOYSA-N
MW364.61 g/mol
LogP7.01
Rot. Bonds8

About 3-(6-bicyclo[3.2.2]nonanyl)pentan-3-yl 2,4-dimethyl-2-propan-2-ylpentanoate

3-(6-bicyclo[3.2.2]nonanyl)pentan-3-yl 2,4-dimethyl-2-propan-2-ylpentanoate (PubChem CID 123544412) has the molecular formula C24H44O2 and a molecular weight of 364.61 g/mol. Its IUPAC name is 3-(6-bicyclo[3.2.2]nonanyl)pentan-3-yl 2,4-dimethyl-2-propan-2-ylpentanoate.

Molecular Properties

Compound Name3-(6-bicyclo[3.2.2]nonanyl)pentan-3-yl 2,4-dimethyl-2-propan-2-ylpentanoate
PubChem CID123544412
Molecular FormulaC24H44O2
Molecular Weight364.61 g/mol
Exact Mass364.33
IUPAC Name3-(6-bicyclo[3.2.2]nonanyl)pentan-3-yl 2,4-dimethyl-2-propan-2-ylpentanoate
SMILESCCC(CC)(OC(=O)C(C)(CC(C)C)C(C)C)C1CC2CCCC1CC2
InChIInChI=1S/C24H44O2/c1-8-24(9-2,21-15-19-11-10-12-20(21)14-13-19)26-22(25)23(7,18(5)6)16-17(3)4/h17-21H,8-16H2,1-7H3
InChIKeyJQHYEZJLXFJQBL-UHFFFAOYSA-N
XLogP7.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.61
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(6-bicyclo[3.2.2]nonanyl)pentan-3-yl 2,4-dimethyl-2-propan-2-ylpentanoate?
The IUPAC name of 3-(6-bicyclo[3.2.2]nonanyl)pentan-3-yl 2,4-dimethyl-2-propan-2-ylpentanoate (CID 123544412) is 3-(6-bicyclo[3.2.2]nonanyl)pentan-3-yl 2,4-dimethyl-2-propan-2-ylpentanoate.
What is the SMILES notation for 3-(6-bicyclo[3.2.2]nonanyl)pentan-3-yl 2,4-dimethyl-2-propan-2-ylpentanoate?
The canonical SMILES for 3-(6-bicyclo[3.2.2]nonanyl)pentan-3-yl 2,4-dimethyl-2-propan-2-ylpentanoate is CCC(CC)(OC(=O)C(C)(CC(C)C)C(C)C)C1CC2CCCC1CC2.
What is the InChIKey of 3-(6-bicyclo[3.2.2]nonanyl)pentan-3-yl 2,4-dimethyl-2-propan-2-ylpentanoate?
The InChIKey is JQHYEZJLXFJQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O2/c1-8-24(9-2,21-15-19-11-10-12-20(21)14-13-19)26-22(25)23(7,18(5)6)16-17(3)4/h17-21H,8-16H2,1-7H3.
What are the key properties of 3-(6-bicyclo[3.2.2]nonanyl)pentan-3-yl 2,4-dimethyl-2-propan-2-ylpentanoate?
3-(6-bicyclo[3.2.2]nonanyl)pentan-3-yl 2,4-dimethyl-2-propan-2-ylpentanoate has a molecular weight of 364.61 g/mol, XLogP of 7.01, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bicyclo[3.2.2]nonanyl)pentan-3-yl 2,4-dimethyl-2-propan-2-ylpentanoate is sourced from PubChem (CID 123544412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).