bis(N-methylcyclooctanamine);3-non-4-ynoyloxy-2-phenylpropanoic acid;2-phenyl-3-tetradec-6-ynoyloxypropanoic acid

C59H92N2O8 — CID 168994968

IUPACbis(N-methylcyclooctanamine);3-non-4-ynoyloxy-2-phenylpropanoic acid;2-phenyl-3-tetradec-6-ynoyloxypropanoic acid
SMILESCCCCC#CCCC(=O)OCC(C(=O)O)c1ccccc1.CCCCCCCC#CCCCCC(=O)OCC(C(=O)O)c1ccccc1.CNC1CCCCCCC1.CNC1CCCCCCC1
InChIInChI=1S/C23H32O4.C18H22O4.2C9H19N/c1-2-3-4-5-6-7-8-9-10-11-15-18-22(24)27-19-21(23(25)26)20-16-13-12-14-17-20;1-2-3-4-5-6-10-13-17(19)22-14-16(18(20)21)15-11-8-7-9-12-15;2*1-10-9-7-5-3-2-4-6-8-9/h12-14,16-17,21H,2-7,10-11,15,18-19H2,1H3,(H,25,26);7-9,11-12,16H,2-4,10,13-14H2,1H3,(H,20,21);2*9-10H,2-8H2,1H3
InChIKeyDFWWBAJYNVKZCP-UHFFFAOYSA-N
MW957.39 g/mol
LogP13.33
Rot. Bonds23

About bis(N-methylcyclooctanamine);3-non-4-ynoyloxy-2-phenylpropanoic acid;2-phenyl-3-tetradec-6-ynoyloxypropanoic acid

bis(N-methylcyclooctanamine);3-non-4-ynoyloxy-2-phenylpropanoic acid;2-phenyl-3-tetradec-6-ynoyloxypropanoic acid (PubChem CID 168994968) has the molecular formula C59H92N2O8 and a molecular weight of 957.39 g/mol. Its IUPAC name is bis(N-methylcyclooctanamine);3-non-4-ynoyloxy-2-phenylpropanoic acid;2-phenyl-3-tetradec-6-ynoyloxypropanoic acid.

Molecular Properties

Compound Namebis(N-methylcyclooctanamine);3-non-4-ynoyloxy-2-phenylpropanoic acid;2-phenyl-3-tetradec-6-ynoyloxypropanoic acid
PubChem CID168994968
Molecular FormulaC59H92N2O8
Molecular Weight957.39 g/mol
Exact Mass956.69
IUPAC Namebis(N-methylcyclooctanamine);3-non-4-ynoyloxy-2-phenylpropanoic acid;2-phenyl-3-tetradec-6-ynoyloxypropanoic acid
SMILESCCCCC#CCCC(=O)OCC(C(=O)O)c1ccccc1.CCCCCCCC#CCCCCC(=O)OCC(C(=O)O)c1ccccc1.CNC1CCCCCCC1.CNC1CCCCCCC1
InChIInChI=1S/C23H32O4.C18H22O4.2C9H19N/c1-2-3-4-5-6-7-8-9-10-11-15-18-22(24)27-19-21(23(25)26)20-16-13-12-14-17-20;1-2-3-4-5-6-10-13-17(19)22-14-16(18(20)21)15-11-8-7-9-12-15;2*1-10-9-7-5-3-2-4-6-8-9/h12-14,16-17,21H,2-7,10-11,15,18-19H2,1H3,(H,25,26);7-9,11-12,16H,2-4,10,13-14H2,1H3,(H,20,21);2*9-10H,2-8H2,1H3
InChIKeyDFWWBAJYNVKZCP-UHFFFAOYSA-N
XLogP13.33
TPSA151.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500957.39
LogP ≤ 513.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

3-octadec-6-ynoyloxy-2-phenylpropanoic acid
CID 168994956
bicyclo[3.2.1]octane;3-dodec-6-ynoyloxy-2-phenylpropanoic acid;ethane;methanamine
CID 168994933
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
bicyclo[3.2.1]octane;methanamine;3-[(Z)-octadec-9-enoyl]oxy-2-phenylpropanoic acid
CID 168995015
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
3-cyclohexyloxy-2-phenylpropanoic acid
CID 63075152
benzyl heptadecanoate
CID 522569
3-phenyltetradecan-4-one
CID 114968845
benzyl tetradec-3-ynoate
CID 12027074
N-cycloheptyl-2-phenylbutanamide
CID 2890971

Frequently Asked Questions

What is the IUPAC name of bis(N-methylcyclooctanamine);3-non-4-ynoyloxy-2-phenylpropanoic acid;2-phenyl-3-tetradec-6-ynoyloxypropanoic acid?
The IUPAC name of bis(N-methylcyclooctanamine);3-non-4-ynoyloxy-2-phenylpropanoic acid;2-phenyl-3-tetradec-6-ynoyloxypropanoic acid (CID 168994968) is bis(N-methylcyclooctanamine);3-non-4-ynoyloxy-2-phenylpropanoic acid;2-phenyl-3-tetradec-6-ynoyloxypropanoic acid.
What is the SMILES notation for bis(N-methylcyclooctanamine);3-non-4-ynoyloxy-2-phenylpropanoic acid;2-phenyl-3-tetradec-6-ynoyloxypropanoic acid?
The canonical SMILES for bis(N-methylcyclooctanamine);3-non-4-ynoyloxy-2-phenylpropanoic acid;2-phenyl-3-tetradec-6-ynoyloxypropanoic acid is CCCCC#CCCC(=O)OCC(C(=O)O)c1ccccc1.CCCCCCCC#CCCCCC(=O)OCC(C(=O)O)c1ccccc1.CNC1CCCCCCC1.CNC1CCCCCCC1.
What is the InChIKey of bis(N-methylcyclooctanamine);3-non-4-ynoyloxy-2-phenylpropanoic acid;2-phenyl-3-tetradec-6-ynoyloxypropanoic acid?
The InChIKey is DFWWBAJYNVKZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O4.C18H22O4.2C9H19N/c1-2-3-4-5-6-7-8-9-10-11-15-18-22(24)27-19-21(23(25)26)20-16-13-12-14-17-20;1-2-3-4-5-6-10-13-17(19)22-14-16(18(20)21)15-11-8-7-9-12-15;2*1-10-9-7-5-3-2-4-6-8-9/h12-14,16-17,21H,2-7,10-11,15,18-19H2,1H3,(H,25,26);7-9,11-12,16H,2-4,10,13-14H2,1H3,(H,20,21);2*9-10H,2-8H2,1H3.
What are the key properties of bis(N-methylcyclooctanamine);3-non-4-ynoyloxy-2-phenylpropanoic acid;2-phenyl-3-tetradec-6-ynoyloxypropanoic acid?
bis(N-methylcyclooctanamine);3-non-4-ynoyloxy-2-phenylpropanoic acid;2-phenyl-3-tetradec-6-ynoyloxypropanoic acid has a molecular weight of 957.39 g/mol, XLogP of 13.33, 23 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-methylcyclooctanamine);3-non-4-ynoyloxy-2-phenylpropanoic acid;2-phenyl-3-tetradec-6-ynoyloxypropanoic acid is sourced from PubChem (CID 168994968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).