bicyclo[3.2.1]octane;3-dodec-6-ynoyloxy-2-phenylpropanoic acid;ethane;methanamine

C32H53NO4 — CID 168994933

IUPACbicyclo[3.2.1]octane;3-dodec-6-ynoyloxy-2-phenylpropanoic acid;ethane;methanamine
SMILESC1CC2CCC(C1)C2.CC.CCCCCC#CCCCCC(=O)OCC(C(=O)O)c1ccccc1.CN
InChIInChI=1S/C21H28O4.C8H14.C2H6.CH5N/c1-2-3-4-5-6-7-8-9-13-16-20(22)25-17-19(21(23)24)18-14-11-10-12-15-18;1-2-7-4-5-8(3-1)6-7;2*1-2/h10-12,14-15,19H,2-5,8-9,13,16-17H2,1H3,(H,23,24);7-8H,1-6H2;1-2H3;2H2,1H3
InChIKeyNXKGEBIDWLFSLX-UHFFFAOYSA-N
MW515.78 g/mol
LogP7.73
Rot. Bonds11

About bicyclo[3.2.1]octane;3-dodec-6-ynoyloxy-2-phenylpropanoic acid;ethane;methanamine

bicyclo[3.2.1]octane;3-dodec-6-ynoyloxy-2-phenylpropanoic acid;ethane;methanamine (PubChem CID 168994933) has the molecular formula C32H53NO4 and a molecular weight of 515.78 g/mol. Its IUPAC name is bicyclo[3.2.1]octane;3-dodec-6-ynoyloxy-2-phenylpropanoic acid;ethane;methanamine.

Molecular Properties

Compound Namebicyclo[3.2.1]octane;3-dodec-6-ynoyloxy-2-phenylpropanoic acid;ethane;methanamine
PubChem CID168994933
Molecular FormulaC32H53NO4
Molecular Weight515.78 g/mol
Exact Mass515.40
IUPAC Namebicyclo[3.2.1]octane;3-dodec-6-ynoyloxy-2-phenylpropanoic acid;ethane;methanamine
SMILESC1CC2CCC(C1)C2.CC.CCCCCC#CCCCCC(=O)OCC(C(=O)O)c1ccccc1.CN
InChIInChI=1S/C21H28O4.C8H14.C2H6.CH5N/c1-2-3-4-5-6-7-8-9-13-16-20(22)25-17-19(21(23)24)18-14-11-10-12-15-18;1-2-7-4-5-8(3-1)6-7;2*1-2/h10-12,14-15,19H,2-5,8-9,13,16-17H2,1H3,(H,23,24);7-8H,1-6H2;1-2H3;2H2,1H3
InChIKeyNXKGEBIDWLFSLX-UHFFFAOYSA-N
XLogP7.73
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.78
LogP ≤ 57.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bicyclo[3.2.1]octane;methanamine;3-[(Z)-octadec-9-enoyl]oxy-2-phenylpropanoic acid
CID 168995015
3-octadec-6-ynoyloxy-2-phenylpropanoic acid
CID 168994956
3-hexadecanoyloxy-2-phenylpropanoic acid;8-methyl-8-azabicyclo[3.2.1]octane
CID 168994934
3-decanoyloxy-2-phenylpropanoic acid;8-methyl-8-azabicyclo[3.2.1]octane
CID 168994981
bis(N-methylcyclooctanamine);3-non-4-ynoyloxy-2-phenylpropanoic acid;2-phenyl-3-tetradec-6-ynoyloxypropanoic acid
CID 168994968
8-methyl-8-azabicyclo[3.2.1]octane;3-[(E)-octadec-11-enoyl]oxy-2-phenylpropanoic acid
CID 168994946
3-[(E)-dec-8-en-4-ynoyl]oxy-2-phenylpropanoic acid
CID 168994914
2-phenylbutyl pentanoate
CID 101292556
7-[(1S,2S)-2-octylcyclopentyl]-2-phenylheptanoic acid
CID 22788984
2-phenylpentyl pentanoate
CID 101292559
non-3-ynyl 8-bromooctanoate
CID 164551867
[3-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-3-oxo-2-phenylpropyl] oct-3-enoate
CID 174059046

Frequently Asked Questions

What is the IUPAC name of bicyclo[3.2.1]octane;3-dodec-6-ynoyloxy-2-phenylpropanoic acid;ethane;methanamine?
The IUPAC name of bicyclo[3.2.1]octane;3-dodec-6-ynoyloxy-2-phenylpropanoic acid;ethane;methanamine (CID 168994933) is bicyclo[3.2.1]octane;3-dodec-6-ynoyloxy-2-phenylpropanoic acid;ethane;methanamine.
What is the SMILES notation for bicyclo[3.2.1]octane;3-dodec-6-ynoyloxy-2-phenylpropanoic acid;ethane;methanamine?
The canonical SMILES for bicyclo[3.2.1]octane;3-dodec-6-ynoyloxy-2-phenylpropanoic acid;ethane;methanamine is C1CC2CCC(C1)C2.CC.CCCCCC#CCCCCC(=O)OCC(C(=O)O)c1ccccc1.CN.
What is the InChIKey of bicyclo[3.2.1]octane;3-dodec-6-ynoyloxy-2-phenylpropanoic acid;ethane;methanamine?
The InChIKey is NXKGEBIDWLFSLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O4.C8H14.C2H6.CH5N/c1-2-3-4-5-6-7-8-9-13-16-20(22)25-17-19(21(23)24)18-14-11-10-12-15-18;1-2-7-4-5-8(3-1)6-7;2*1-2/h10-12,14-15,19H,2-5,8-9,13,16-17H2,1H3,(H,23,24);7-8H,1-6H2;1-2H3;2H2,1H3.
What are the key properties of bicyclo[3.2.1]octane;3-dodec-6-ynoyloxy-2-phenylpropanoic acid;ethane;methanamine?
bicyclo[3.2.1]octane;3-dodec-6-ynoyloxy-2-phenylpropanoic acid;ethane;methanamine has a molecular weight of 515.78 g/mol, XLogP of 7.73, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[3.2.1]octane;3-dodec-6-ynoyloxy-2-phenylpropanoic acid;ethane;methanamine is sourced from PubChem (CID 168994933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).