3-(2-bicyclo[2.2.1]heptanyl)pentan-3-yl 2-methyl-3-[6-(2-propanoyloxybutan-2-yl)-2-bicyclo[2.2.1]heptanyl]propanoate

C30H50O4 — CID 138474628

IUPAC3-(2-bicyclo[2.2.1]heptanyl)pentan-3-yl 2-methyl-3-[6-(2-propanoyloxybutan-2-yl)-2-bicyclo[2.2.1]heptanyl]propanoate
SMILESCCC(=O)OC(C)(CC)C1CC2CC(CC(C)C(=O)OC(CC)(CC)C3CC4CCC3C4)C1C2
InChIInChI=1S/C30H50O4/c1-7-27(31)33-29(6,8-2)26-18-21-15-23(24(26)16-21)13-19(5)28(32)34-30(9-3,10-4)25-17-20-11-12-22(25)14-20/h19-26H,7-18H2,1-6H3
InChIKeyJOIFCMCGWANBFN-UHFFFAOYSA-N
MW474.73 g/mol
LogP7.34
Rot. Bonds11

About 3-(2-bicyclo[2.2.1]heptanyl)pentan-3-yl 2-methyl-3-[6-(2-propanoyloxybutan-2-yl)-2-bicyclo[2.2.1]heptanyl]propanoate

3-(2-bicyclo[2.2.1]heptanyl)pentan-3-yl 2-methyl-3-[6-(2-propanoyloxybutan-2-yl)-2-bicyclo[2.2.1]heptanyl]propanoate (PubChem CID 138474628) has the molecular formula C30H50O4 and a molecular weight of 474.73 g/mol. Its IUPAC name is 3-(2-bicyclo[2.2.1]heptanyl)pentan-3-yl 2-methyl-3-[6-(2-propanoyloxybutan-2-yl)-2-bicyclo[2.2.1]heptanyl]propanoate.

Molecular Properties

Compound Name3-(2-bicyclo[2.2.1]heptanyl)pentan-3-yl 2-methyl-3-[6-(2-propanoyloxybutan-2-yl)-2-bicyclo[2.2.1]heptanyl]propanoate
PubChem CID138474628
Molecular FormulaC30H50O4
Molecular Weight474.73 g/mol
Exact Mass474.37
IUPAC Name3-(2-bicyclo[2.2.1]heptanyl)pentan-3-yl 2-methyl-3-[6-(2-propanoyloxybutan-2-yl)-2-bicyclo[2.2.1]heptanyl]propanoate
SMILESCCC(=O)OC(C)(CC)C1CC2CC(CC(C)C(=O)OC(CC)(CC)C3CC4CCC3C4)C1C2
InChIInChI=1S/C30H50O4/c1-7-27(31)33-29(6,8-2)26-18-21-15-23(24(26)16-21)13-19(5)28(32)34-30(9-3,10-4)25-17-20-11-12-22(25)14-20/h19-26H,7-18H2,1-6H3
InChIKeyJOIFCMCGWANBFN-UHFFFAOYSA-N
XLogP7.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.73
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(2-bicyclo[2.2.1]heptanyl)pentan-3-yl 2-methyl-3-[6-(2-propanoyloxybutan-2-yl)-2-bicyclo[2.2.1]heptanyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bicyclo[2.2.1]heptanyl)pentan-3-yl 2-methyl-3-[6-(2-propanoyloxybutan-2-yl)-2-bicyclo[2.2.1]heptanyl]propanoate?
The IUPAC name of 3-(2-bicyclo[2.2.1]heptanyl)pentan-3-yl 2-methyl-3-[6-(2-propanoyloxybutan-2-yl)-2-bicyclo[2.2.1]heptanyl]propanoate (CID 138474628) is 3-(2-bicyclo[2.2.1]heptanyl)pentan-3-yl 2-methyl-3-[6-(2-propanoyloxybutan-2-yl)-2-bicyclo[2.2.1]heptanyl]propanoate.
What is the SMILES notation for 3-(2-bicyclo[2.2.1]heptanyl)pentan-3-yl 2-methyl-3-[6-(2-propanoyloxybutan-2-yl)-2-bicyclo[2.2.1]heptanyl]propanoate?
The canonical SMILES for 3-(2-bicyclo[2.2.1]heptanyl)pentan-3-yl 2-methyl-3-[6-(2-propanoyloxybutan-2-yl)-2-bicyclo[2.2.1]heptanyl]propanoate is CCC(=O)OC(C)(CC)C1CC2CC(CC(C)C(=O)OC(CC)(CC)C3CC4CCC3C4)C1C2.
What is the InChIKey of 3-(2-bicyclo[2.2.1]heptanyl)pentan-3-yl 2-methyl-3-[6-(2-propanoyloxybutan-2-yl)-2-bicyclo[2.2.1]heptanyl]propanoate?
The InChIKey is JOIFCMCGWANBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50O4/c1-7-27(31)33-29(6,8-2)26-18-21-15-23(24(26)16-21)13-19(5)28(32)34-30(9-3,10-4)25-17-20-11-12-22(25)14-20/h19-26H,7-18H2,1-6H3.
What are the key properties of 3-(2-bicyclo[2.2.1]heptanyl)pentan-3-yl 2-methyl-3-[6-(2-propanoyloxybutan-2-yl)-2-bicyclo[2.2.1]heptanyl]propanoate?
3-(2-bicyclo[2.2.1]heptanyl)pentan-3-yl 2-methyl-3-[6-(2-propanoyloxybutan-2-yl)-2-bicyclo[2.2.1]heptanyl]propanoate has a molecular weight of 474.73 g/mol, XLogP of 7.34, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bicyclo[2.2.1]heptanyl)pentan-3-yl 2-methyl-3-[6-(2-propanoyloxybutan-2-yl)-2-bicyclo[2.2.1]heptanyl]propanoate is sourced from PubChem (CID 138474628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).