octadec-9-enyl 2-(2-aminophenyl)acetate

C26H43NO2 — CID 91022701

IUPACoctadec-9-enyl 2-(2-aminophenyl)acetate
SMILESCCCCCCCCC=CCCCCCCCCOC(=O)Cc1ccccc1N
InChIInChI=1S/C26H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-29-26(28)23-24-20-17-18-21-25(24)27/h9-10,17-18,20-21H,2-8,11-16,19,22-23,27H2,1H3
InChIKeyRCAJSNCMELTPTJ-UHFFFAOYSA-N
MW401.64 g/mol
LogP7.39
Rot. Bonds18

About octadec-9-enyl 2-(2-aminophenyl)acetate

octadec-9-enyl 2-(2-aminophenyl)acetate (PubChem CID 91022701) has the molecular formula C26H43NO2 and a molecular weight of 401.64 g/mol. Its IUPAC name is octadec-9-enyl 2-(2-aminophenyl)acetate.

Molecular Properties

Compound Nameoctadec-9-enyl 2-(2-aminophenyl)acetate
PubChem CID91022701
Molecular FormulaC26H43NO2
Molecular Weight401.64 g/mol
Exact Mass401.33
IUPAC Nameoctadec-9-enyl 2-(2-aminophenyl)acetate
SMILESCCCCCCCCC=CCCCCCCCCOC(=O)Cc1ccccc1N
InChIInChI=1S/C26H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-29-26(28)23-24-20-17-18-21-25(24)27/h9-10,17-18,20-21H,2-8,11-16,19,22-23,27H2,1H3
InChIKeyRCAJSNCMELTPTJ-UHFFFAOYSA-N
XLogP7.39
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.64
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

octyl 2-(2-hydroxyphenyl)acetate
CID 174380401
bis[(E)-tridec-5-enyl] butanedioate
CID 101280853
bis[(E)-tridec-6-enyl] butanedioate
CID 101280854
[(E)-hexadec-5-enyl] propanoate
CID 23434883
dodecyl 2-(2-phenylphenyl)acetate
CID 54053058
tetradecyl (Z)-docos-13-enoate
CID 57485367
octacosyl (Z)-tetracos-15-enoate
CID 168953212
dodecyl (Z)-triacont-12-enoate
CID 170849367
[(Z)-octadec-9-enyl] hexatriacontanoate
CID 168953377
nonadec-10-enyl 2-aminoacetate
CID 90782859
pentacosyl icos-13-enoate
CID 166098592
decyl docos-13-enoate
CID 54397897

Frequently Asked Questions

What is the IUPAC name of octadec-9-enyl 2-(2-aminophenyl)acetate?
The IUPAC name of octadec-9-enyl 2-(2-aminophenyl)acetate (CID 91022701) is octadec-9-enyl 2-(2-aminophenyl)acetate.
What is the SMILES notation for octadec-9-enyl 2-(2-aminophenyl)acetate?
The canonical SMILES for octadec-9-enyl 2-(2-aminophenyl)acetate is CCCCCCCCC=CCCCCCCCCOC(=O)Cc1ccccc1N.
What is the InChIKey of octadec-9-enyl 2-(2-aminophenyl)acetate?
The InChIKey is RCAJSNCMELTPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-29-26(28)23-24-20-17-18-21-25(24)27/h9-10,17-18,20-21H,2-8,11-16,19,22-23,27H2,1H3.
What are the key properties of octadec-9-enyl 2-(2-aminophenyl)acetate?
octadec-9-enyl 2-(2-aminophenyl)acetate has a molecular weight of 401.64 g/mol, XLogP of 7.39, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octadec-9-enyl 2-(2-aminophenyl)acetate is sourced from PubChem (CID 91022701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).