bicyclo[3.2.1]octane;methanamine;3-[(Z)-octadec-9-enoyl]oxy-2-phenylpropanoic acid

C36H61NO4 — CID 168995015

IUPACbicyclo[3.2.1]octane;methanamine;3-[(Z)-octadec-9-enoyl]oxy-2-phenylpropanoic acid
SMILESC1CC2CCC(C1)C2.CCCCCCCC/C=C\CCCCCCCC(=O)OCC(C(=O)O)c1ccccc1.CN
InChIInChI=1S/C27H42O4.C8H14.CH5N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(28)31-23-25(27(29)30)24-20-17-16-18-21-24;1-2-7-4-5-8(3-1)6-7;1-2/h9-10,16-18,20-21,25H,2-8,11-15,19,22-23H2,1H3,(H,29,30);7-8H,1-6H2;2H2,1H3/b10-9-;;
InChIKeyHQRBTTKJUNSMHD-XXAVUKJNSA-N
MW571.89 g/mol
LogP9.60
Rot. Bonds19

About bicyclo[3.2.1]octane;methanamine;3-[(Z)-octadec-9-enoyl]oxy-2-phenylpropanoic acid

bicyclo[3.2.1]octane;methanamine;3-[(Z)-octadec-9-enoyl]oxy-2-phenylpropanoic acid (PubChem CID 168995015) has the molecular formula C36H61NO4 and a molecular weight of 571.89 g/mol. Its IUPAC name is bicyclo[3.2.1]octane;methanamine;3-[(Z)-octadec-9-enoyl]oxy-2-phenylpropanoic acid.

Molecular Properties

Compound Namebicyclo[3.2.1]octane;methanamine;3-[(Z)-octadec-9-enoyl]oxy-2-phenylpropanoic acid
PubChem CID168995015
Molecular FormulaC36H61NO4
Molecular Weight571.89 g/mol
Exact Mass571.46
IUPAC Namebicyclo[3.2.1]octane;methanamine;3-[(Z)-octadec-9-enoyl]oxy-2-phenylpropanoic acid
SMILESC1CC2CCC(C1)C2.CCCCCCCC/C=C\CCCCCCCC(=O)OCC(C(=O)O)c1ccccc1.CN
InChIInChI=1S/C27H42O4.C8H14.CH5N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(28)31-23-25(27(29)30)24-20-17-16-18-21-24;1-2-7-4-5-8(3-1)6-7;1-2/h9-10,16-18,20-21,25H,2-8,11-15,19,22-23H2,1H3,(H,29,30);7-8H,1-6H2;2H2,1H3/b10-9-;;
InChIKeyHQRBTTKJUNSMHD-XXAVUKJNSA-N
XLogP9.60
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.89
LogP ≤ 59.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze bicyclo[3.2.1]octane;methanamine;3-[(Z)-octadec-9-enoyl]oxy-2-phenylpropanoic acid with MolForge

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Related Compounds

8-methyl-8-azabicyclo[3.2.1]octane;3-[(E)-octadec-11-enoyl]oxy-2-phenylpropanoic acid
CID 168994946
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
[3-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-3-oxo-2-phenylpropyl] oct-3-enoate
CID 174059046
phenacyl octadec-6-enoate
CID 71430261
2-methylpropyl (E)-octadec-10-enoate
CID 21291237
benzyl (9Z,12Z)-octadeca-9,12-dienoate
CID 5368290
(2-hydroxy-3-trityloxypropyl) octadec-9-enoate
CID 54480434
[3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate
CID 88832893
[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] (Z)-hexadec-7-enoate
CID 131801715
[2-hydroxy-3-[(Z)-icos-11-enoyl]oxypropyl] (Z)-icos-11-enoate
CID 131766684
[(2S)-2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-tetracos-15-enoate
CID 131801909

Frequently Asked Questions

What is the IUPAC name of bicyclo[3.2.1]octane;methanamine;3-[(Z)-octadec-9-enoyl]oxy-2-phenylpropanoic acid?
The IUPAC name of bicyclo[3.2.1]octane;methanamine;3-[(Z)-octadec-9-enoyl]oxy-2-phenylpropanoic acid (CID 168995015) is bicyclo[3.2.1]octane;methanamine;3-[(Z)-octadec-9-enoyl]oxy-2-phenylpropanoic acid.
What is the SMILES notation for bicyclo[3.2.1]octane;methanamine;3-[(Z)-octadec-9-enoyl]oxy-2-phenylpropanoic acid?
The canonical SMILES for bicyclo[3.2.1]octane;methanamine;3-[(Z)-octadec-9-enoyl]oxy-2-phenylpropanoic acid is C1CC2CCC(C1)C2.CCCCCCCC/C=C\CCCCCCCC(=O)OCC(C(=O)O)c1ccccc1.CN.
What is the InChIKey of bicyclo[3.2.1]octane;methanamine;3-[(Z)-octadec-9-enoyl]oxy-2-phenylpropanoic acid?
The InChIKey is HQRBTTKJUNSMHD-XXAVUKJNSA-N. The full InChI is InChI=1S/C27H42O4.C8H14.CH5N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(28)31-23-25(27(29)30)24-20-17-16-18-21-24;1-2-7-4-5-8(3-1)6-7;1-2/h9-10,16-18,20-21,25H,2-8,11-15,19,22-23H2,1H3,(H,29,30);7-8H,1-6H2;2H2,1H3/b10-9-;;.
What are the key properties of bicyclo[3.2.1]octane;methanamine;3-[(Z)-octadec-9-enoyl]oxy-2-phenylpropanoic acid?
bicyclo[3.2.1]octane;methanamine;3-[(Z)-octadec-9-enoyl]oxy-2-phenylpropanoic acid has a molecular weight of 571.89 g/mol, XLogP of 9.60, 19 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;methanamine;3-[(Z)-octadec-9-enoyl]oxy-2-phenylpropanoic acid is sourced from PubChem (CID 168995015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).