3-hexadecanoyloxy-2-phenylpropanoic acid;8-methyl-8-azabicyclo[3.2.1]octane

C33H55NO4 — CID 168994934

IUPAC3-hexadecanoyloxy-2-phenylpropanoic acid;8-methyl-8-azabicyclo[3.2.1]octane
SMILESCCCCCCCCCCCCCCCC(=O)OCC(C(=O)O)c1ccccc1.CN1C2CCCC1CC2
InChIInChI=1S/C25H40O4.C8H15N/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(26)29-21-23(25(27)28)22-18-15-14-16-19-22;1-9-7-3-2-4-8(9)6-5-7/h14-16,18-19,23H,2-13,17,20-21H2,1H3,(H,27,28);7-8H,2-6H2,1H3
InChIKeyYOZJOQUMHBOVGZ-UHFFFAOYSA-N
MW529.81 g/mol
LogP8.51
Rot. Bonds18

About 3-hexadecanoyloxy-2-phenylpropanoic acid;8-methyl-8-azabicyclo[3.2.1]octane

3-hexadecanoyloxy-2-phenylpropanoic acid;8-methyl-8-azabicyclo[3.2.1]octane (PubChem CID 168994934) has the molecular formula C33H55NO4 and a molecular weight of 529.81 g/mol. Its IUPAC name is 3-hexadecanoyloxy-2-phenylpropanoic acid;8-methyl-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-hexadecanoyloxy-2-phenylpropanoic acid;8-methyl-8-azabicyclo[3.2.1]octane
PubChem CID168994934
Molecular FormulaC33H55NO4
Molecular Weight529.81 g/mol
Exact Mass529.41
IUPAC Name3-hexadecanoyloxy-2-phenylpropanoic acid;8-methyl-8-azabicyclo[3.2.1]octane
SMILESCCCCCCCCCCCCCCCC(=O)OCC(C(=O)O)c1ccccc1.CN1C2CCCC1CC2
InChIInChI=1S/C25H40O4.C8H15N/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(26)29-21-23(25(27)28)22-18-15-14-16-19-22;1-9-7-3-2-4-8(9)6-5-7/h14-16,18-19,23H,2-13,17,20-21H2,1H3,(H,27,28);7-8H,2-6H2,1H3
InChIKeyYOZJOQUMHBOVGZ-UHFFFAOYSA-N
XLogP8.51
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.81
LogP ≤ 58.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-decanoyloxy-2-phenylpropanoic acid;8-methyl-8-azabicyclo[3.2.1]octane
CID 168994981
8-methyl-8-azabicyclo[3.2.1]octane;3-[(E)-octadec-11-enoyl]oxy-2-phenylpropanoic acid
CID 168994946
bicyclo[3.2.1]octane;methanamine;3-[(Z)-octadec-9-enoyl]oxy-2-phenylpropanoic acid
CID 168995015
bicyclo[3.2.1]octane;3-dodec-6-ynoyloxy-2-phenylpropanoic acid;ethane;methanamine
CID 168994933
3-octadec-6-ynoyloxy-2-phenylpropanoic acid
CID 168994956
bis(N-methylcyclooctanamine);3-non-4-ynoyloxy-2-phenylpropanoic acid;2-phenyl-3-tetradec-6-ynoyloxypropanoic acid
CID 168994968
[3-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-3-oxo-2-phenylpropyl] oct-3-enoate
CID 174059046
[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl] (2R)-3-acetyloxy-2-phenylpropanoate
CID 10688890
7-[(1S,2S)-2-octylcyclopentyl]-2-phenylheptanoic acid
CID 22788984
[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate
CID 10733247
3-phenyltetradecan-4-one
CID 114968845
2-phenylbutyl pentanoate
CID 101292556

Frequently Asked Questions

What is the IUPAC name of 3-hexadecanoyloxy-2-phenylpropanoic acid;8-methyl-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-hexadecanoyloxy-2-phenylpropanoic acid;8-methyl-8-azabicyclo[3.2.1]octane (CID 168994934) is 3-hexadecanoyloxy-2-phenylpropanoic acid;8-methyl-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-hexadecanoyloxy-2-phenylpropanoic acid;8-methyl-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-hexadecanoyloxy-2-phenylpropanoic acid;8-methyl-8-azabicyclo[3.2.1]octane is CCCCCCCCCCCCCCCC(=O)OCC(C(=O)O)c1ccccc1.CN1C2CCCC1CC2.
What is the InChIKey of 3-hexadecanoyloxy-2-phenylpropanoic acid;8-methyl-8-azabicyclo[3.2.1]octane?
The InChIKey is YOZJOQUMHBOVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O4.C8H15N/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24(26)29-21-23(25(27)28)22-18-15-14-16-19-22;1-9-7-3-2-4-8(9)6-5-7/h14-16,18-19,23H,2-13,17,20-21H2,1H3,(H,27,28);7-8H,2-6H2,1H3.
What are the key properties of 3-hexadecanoyloxy-2-phenylpropanoic acid;8-methyl-8-azabicyclo[3.2.1]octane?
3-hexadecanoyloxy-2-phenylpropanoic acid;8-methyl-8-azabicyclo[3.2.1]octane has a molecular weight of 529.81 g/mol, XLogP of 8.51, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexadecanoyloxy-2-phenylpropanoic acid;8-methyl-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 168994934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).