[(2E)-3,7-dimethylocta-2,6-dienyl] 2-aminobenzoate;[(E)-hex-3-enyl] 2-acetamidobenzoate;[(Z)-hex-3-enyl] 2-aminobenzoate;hexyl 2-aminobenzoate;naphthalen-2-yl 2-aminobenzoate;2-phenylethyl 2-aminobenzoate

C90H106N6O13 — CID 157120750

IUPAC[(2E)-3,7-dimethylocta-2,6-dienyl] 2-aminobenzoate;[(E)-hex-3-enyl] 2-acetamidobenzoate;[(Z)-hex-3-enyl] 2-aminobenzoate;hexyl 2-aminobenzoate;naphthalen-2-yl 2-aminobenzoate;2-phenylethyl 2-aminobenzoate
SMILESCC(C)=CCC/C(C)=C/COC(=O)c1ccccc1N.CC/C=C/CCOC(=O)c1ccccc1NC(C)=O.CC/C=C\CCOC(=O)c1ccccc1N.CCCCCCOC(=O)c1ccccc1N.Nc1ccccc1C(=O)OCCc1ccccc1.Nc1ccccc1C(=O)Oc1ccc2ccccc2c1
InChIInChI=1S/C17H13NO2.C17H23NO2.C15H19NO3.C15H15NO2.C13H19NO2.C13H17NO2/c18-16-8-4-3-7-15(16)17(19)20-14-10-9-12-5-1-2-6-13(12)11-14;1-13(2)7-6-8-14(3)11-12-20-17(19)15-9-4-5-10-16(15)18;1-3-4-5-8-11-19-15(18)13-9-6-7-10-14(13)16-12(2)17;16-14-9-5-4-8-13(14)15(17)18-11-10-12-6-2-1-3-7-12;2*1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14/h1-11H,18H2;4-5,7,9-11H,6,8,12,18H2,1-3H3;4-7,9-10H,3,8,11H2,1-2H3,(H,16,17);1-9H,10-11,16H2;5-6,8-9H,2-4,7,10,14H2,1H3;3-6,8-9H,2,7,10,14H2,1H3/b;14-11+;5-4+;;;4-3-
InChIKeyAHYCSFZQWQMWLK-YRQRVMBQSA-N
MW1479.87 g/mol
LogP19.37
Rot. Bonds29

About [(2E)-3,7-dimethylocta-2,6-dienyl] 2-aminobenzoate;[(E)-hex-3-enyl] 2-acetamidobenzoate;[(Z)-hex-3-enyl] 2-aminobenzoate;hexyl 2-aminobenzoate;naphthalen-2-yl 2-aminobenzoate;2-phenylethyl 2-aminobenzoate

[(2E)-3,7-dimethylocta-2,6-dienyl] 2-aminobenzoate;[(E)-hex-3-enyl] 2-acetamidobenzoate;[(Z)-hex-3-enyl] 2-aminobenzoate;hexyl 2-aminobenzoate;naphthalen-2-yl 2-aminobenzoate;2-phenylethyl 2-aminobenzoate (PubChem CID 157120750) has the molecular formula C90H106N6O13 and a molecular weight of 1479.87 g/mol. Its IUPAC name is [(2E)-3,7-dimethylocta-2,6-dienyl] 2-aminobenzoate;[(E)-hex-3-enyl] 2-acetamidobenzoate;[(Z)-hex-3-enyl] 2-aminobenzoate;hexyl 2-aminobenzoate;naphthalen-2-yl 2-aminobenzoate;2-phenylethyl 2-aminobenzoate.

Molecular Properties

Compound Name[(2E)-3,7-dimethylocta-2,6-dienyl] 2-aminobenzoate;[(E)-hex-3-enyl] 2-acetamidobenzoate;[(Z)-hex-3-enyl] 2-aminobenzoate;hexyl 2-aminobenzoate;naphthalen-2-yl 2-aminobenzoate;2-phenylethyl 2-aminobenzoate
PubChem CID157120750
Molecular FormulaC90H106N6O13
Molecular Weight1479.87 g/mol
Exact Mass1478.78
IUPAC Name[(2E)-3,7-dimethylocta-2,6-dienyl] 2-aminobenzoate;[(E)-hex-3-enyl] 2-acetamidobenzoate;[(Z)-hex-3-enyl] 2-aminobenzoate;hexyl 2-aminobenzoate;naphthalen-2-yl 2-aminobenzoate;2-phenylethyl 2-aminobenzoate
SMILESCC(C)=CCC/C(C)=C/COC(=O)c1ccccc1N.CC/C=C/CCOC(=O)c1ccccc1NC(C)=O.CC/C=C\CCOC(=O)c1ccccc1N.CCCCCCOC(=O)c1ccccc1N.Nc1ccccc1C(=O)OCCc1ccccc1.Nc1ccccc1C(=O)Oc1ccc2ccccc2c1
InChIInChI=1S/C17H13NO2.C17H23NO2.C15H19NO3.C15H15NO2.C13H19NO2.C13H17NO2/c18-16-8-4-3-7-15(16)17(19)20-14-10-9-12-5-1-2-6-13(12)11-14;1-13(2)7-6-8-14(3)11-12-20-17(19)15-9-4-5-10-16(15)18;1-3-4-5-8-11-19-15(18)13-9-6-7-10-14(13)16-12(2)17;16-14-9-5-4-8-13(14)15(17)18-11-10-12-6-2-1-3-7-12;2*1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14/h1-11H,18H2;4-5,7,9-11H,6,8,12,18H2,1-3H3;4-7,9-10H,3,8,11H2,1-2H3,(H,16,17);1-9H,10-11,16H2;5-6,8-9H,2-4,7,10,14H2,1H3;3-6,8-9H,2,7,10,14H2,1H3/b;14-11+;5-4+;;;4-3-
InChIKeyAHYCSFZQWQMWLK-YRQRVMBQSA-N
XLogP19.37
TPSA317.00 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds29
Heavy Atoms109
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001479.87
LogP ≤ 519.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [(2E)-3,7-dimethylocta-2,6-dienyl] 2-aminobenzoate;[(E)-hex-3-enyl] 2-acetamidobenzoate;[(Z)-hex-3-enyl] 2-aminobenzoate;hexyl 2-aminobenzoate;naphthalen-2-yl 2-aminobenzoate;2-phenylethyl 2-aminobenzoate with MolForge

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Related Compounds

1-O-heptyl 2-O-[(E)-hex-3-enyl] benzene-1,2-dicarboxylate
CID 91719883
2-phenylethyl 2-acetamidobenzoate
CID 150228635
1-O-hexyl 2-O-(3-methylbut-2-enyl) benzene-1,2-dicarboxylate
CID 6423574
dodecyl 2-aminobenzoate
CID 5095316
[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] naphthalene-1-carboxylate
CID 67644130
[4-(2-diethoxyphosphanyloxyethyl)phenyl] 2-[[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]amino]benzoate
CID 144735106
1-O-nonyl 2-O-(3-phenylpropyl) benzene-1,2-dicarboxylate
CID 6422370
2-O-[(E)-undec-2-enyl] 1-O-undecyl benzene-1,2-dicarboxylate
CID 6423847
3,7-dimethylocta-2,6-dienyl 2-(methylcarbamoyl)benzoate
CID 72641597
2-O-[2-(4-bromophenyl)ethyl] 1-O-tridecyl benzene-1,2-dicarboxylate
CID 91727885
hexyl 2-acetamido-5-aminobenzoate
CID 157010770
2-phenylethyl 2-butoxybenzoate
CID 141306389

Frequently Asked Questions

What is the IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienyl] 2-aminobenzoate;[(E)-hex-3-enyl] 2-acetamidobenzoate;[(Z)-hex-3-enyl] 2-aminobenzoate;hexyl 2-aminobenzoate;naphthalen-2-yl 2-aminobenzoate;2-phenylethyl 2-aminobenzoate?
The IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienyl] 2-aminobenzoate;[(E)-hex-3-enyl] 2-acetamidobenzoate;[(Z)-hex-3-enyl] 2-aminobenzoate;hexyl 2-aminobenzoate;naphthalen-2-yl 2-aminobenzoate;2-phenylethyl 2-aminobenzoate (CID 157120750) is [(2E)-3,7-dimethylocta-2,6-dienyl] 2-aminobenzoate;[(E)-hex-3-enyl] 2-acetamidobenzoate;[(Z)-hex-3-enyl] 2-aminobenzoate;hexyl 2-aminobenzoate;naphthalen-2-yl 2-aminobenzoate;2-phenylethyl 2-aminobenzoate.
What is the SMILES notation for [(2E)-3,7-dimethylocta-2,6-dienyl] 2-aminobenzoate;[(E)-hex-3-enyl] 2-acetamidobenzoate;[(Z)-hex-3-enyl] 2-aminobenzoate;hexyl 2-aminobenzoate;naphthalen-2-yl 2-aminobenzoate;2-phenylethyl 2-aminobenzoate?
The canonical SMILES for [(2E)-3,7-dimethylocta-2,6-dienyl] 2-aminobenzoate;[(E)-hex-3-enyl] 2-acetamidobenzoate;[(Z)-hex-3-enyl] 2-aminobenzoate;hexyl 2-aminobenzoate;naphthalen-2-yl 2-aminobenzoate;2-phenylethyl 2-aminobenzoate is CC(C)=CCC/C(C)=C/COC(=O)c1ccccc1N.CC/C=C/CCOC(=O)c1ccccc1NC(C)=O.CC/C=C\CCOC(=O)c1ccccc1N.CCCCCCOC(=O)c1ccccc1N.Nc1ccccc1C(=O)OCCc1ccccc1.Nc1ccccc1C(=O)Oc1ccc2ccccc2c1.
What is the InChIKey of [(2E)-3,7-dimethylocta-2,6-dienyl] 2-aminobenzoate;[(E)-hex-3-enyl] 2-acetamidobenzoate;[(Z)-hex-3-enyl] 2-aminobenzoate;hexyl 2-aminobenzoate;naphthalen-2-yl 2-aminobenzoate;2-phenylethyl 2-aminobenzoate?
The InChIKey is AHYCSFZQWQMWLK-YRQRVMBQSA-N. The full InChI is InChI=1S/C17H13NO2.C17H23NO2.C15H19NO3.C15H15NO2.C13H19NO2.C13H17NO2/c18-16-8-4-3-7-15(16)17(19)20-14-10-9-12-5-1-2-6-13(12)11-14;1-13(2)7-6-8-14(3)11-12-20-17(19)15-9-4-5-10-16(15)18;1-3-4-5-8-11-19-15(18)13-9-6-7-10-14(13)16-12(2)17;16-14-9-5-4-8-13(14)15(17)18-11-10-12-6-2-1-3-7-12;2*1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14/h1-11H,18H2;4-5,7,9-11H,6,8,12,18H2,1-3H3;4-7,9-10H,3,8,11H2,1-2H3,(H,16,17);1-9H,10-11,16H2;5-6,8-9H,2-4,7,10,14H2,1H3;3-6,8-9H,2,7,10,14H2,1H3/b;14-11+;5-4+;;;4-3-.
What are the key properties of [(2E)-3,7-dimethylocta-2,6-dienyl] 2-aminobenzoate;[(E)-hex-3-enyl] 2-acetamidobenzoate;[(Z)-hex-3-enyl] 2-aminobenzoate;hexyl 2-aminobenzoate;naphthalen-2-yl 2-aminobenzoate;2-phenylethyl 2-aminobenzoate?
[(2E)-3,7-dimethylocta-2,6-dienyl] 2-aminobenzoate;[(E)-hex-3-enyl] 2-acetamidobenzoate;[(Z)-hex-3-enyl] 2-aminobenzoate;hexyl 2-aminobenzoate;naphthalen-2-yl 2-aminobenzoate;2-phenylethyl 2-aminobenzoate has a molecular weight of 1479.87 g/mol, XLogP of 19.37, 29 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-3,7-dimethylocta-2,6-dienyl] 2-aminobenzoate;[(E)-hex-3-enyl] 2-acetamidobenzoate;[(Z)-hex-3-enyl] 2-aminobenzoate;hexyl 2-aminobenzoate;naphthalen-2-yl 2-aminobenzoate;2-phenylethyl 2-aminobenzoate is sourced from PubChem (CID 157120750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).