2-aminoethyl (Z)-octadec-9-enoate

C20H39NO2 — CID 6436599

IUPAC2-aminoethyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCN
InChIInChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)23-19-18-21/h9-10H,2-8,11-19,21H2,1H3/b10-9-
InChIKeyVPHOSDZKGZRSAI-KTKRTIGZSA-N
MW325.54 g/mol
LogP5.53
Rot. Bonds17

About 2-aminoethyl (Z)-octadec-9-enoate

2-aminoethyl (Z)-octadec-9-enoate (PubChem CID 6436599) has the molecular formula C20H39NO2 and a molecular weight of 325.54 g/mol. Its IUPAC name is 2-aminoethyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Name2-aminoethyl (Z)-octadec-9-enoate
PubChem CID6436599
Molecular FormulaC20H39NO2
Molecular Weight325.54 g/mol
Exact Mass325.30
IUPAC Name2-aminoethyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCN
InChIInChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)23-19-18-21/h9-10H,2-8,11-19,21H2,1H3/b10-9-
InChIKeyVPHOSDZKGZRSAI-KTKRTIGZSA-N
XLogP5.53
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.54
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl (Z)-octadec-9-enoate?
The IUPAC name of 2-aminoethyl (Z)-octadec-9-enoate (CID 6436599) is 2-aminoethyl (Z)-octadec-9-enoate.
What is the SMILES notation for 2-aminoethyl (Z)-octadec-9-enoate?
The canonical SMILES for 2-aminoethyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCCN.
What is the InChIKey of 2-aminoethyl (Z)-octadec-9-enoate?
The InChIKey is VPHOSDZKGZRSAI-KTKRTIGZSA-N. The full InChI is InChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)23-19-18-21/h9-10H,2-8,11-19,21H2,1H3/b10-9-.
What are the key properties of 2-aminoethyl (Z)-octadec-9-enoate?
2-aminoethyl (Z)-octadec-9-enoate has a molecular weight of 325.54 g/mol, XLogP of 5.53, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl (Z)-octadec-9-enoate is sourced from PubChem (CID 6436599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).