2-(diethylamino)ethyl (Z)-octadec-9-enoate

C24H47NO2 — CID 6441652

IUPAC2-(diethylamino)ethyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCN(CC)CC
InChIInChI=1S/C24H47NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(26)27-23-22-25(5-2)6-3/h13-14H,4-12,15-23H2,1-3H3/b14-13-
InChIKeyVWTYZZXUXJVLIO-YPKPFQOOSA-N
MW381.65 g/mol
LogP6.91
Rot. Bonds20

About 2-(diethylamino)ethyl (Z)-octadec-9-enoate

2-(diethylamino)ethyl (Z)-octadec-9-enoate (PubChem CID 6441652) has the molecular formula C24H47NO2 and a molecular weight of 381.65 g/mol. Its IUPAC name is 2-(diethylamino)ethyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Name2-(diethylamino)ethyl (Z)-octadec-9-enoate
PubChem CID6441652
Molecular FormulaC24H47NO2
Molecular Weight381.65 g/mol
Exact Mass381.36
IUPAC Name2-(diethylamino)ethyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCN(CC)CC
InChIInChI=1S/C24H47NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(26)27-23-22-25(5-2)6-3/h13-14H,4-12,15-23H2,1-3H3/b14-13-
InChIKeyVWTYZZXUXJVLIO-YPKPFQOOSA-N
XLogP6.91
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.65
LogP ≤ 56.91
H-Bond Donors ≤ 50
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-(diethylamino)ethyl (Z)-octadec-9-enoate?
The IUPAC name of 2-(diethylamino)ethyl (Z)-octadec-9-enoate (CID 6441652) is 2-(diethylamino)ethyl (Z)-octadec-9-enoate.
What is the SMILES notation for 2-(diethylamino)ethyl (Z)-octadec-9-enoate?
The canonical SMILES for 2-(diethylamino)ethyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCCN(CC)CC.
What is the InChIKey of 2-(diethylamino)ethyl (Z)-octadec-9-enoate?
The InChIKey is VWTYZZXUXJVLIO-YPKPFQOOSA-N. The full InChI is InChI=1S/C24H47NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(26)27-23-22-25(5-2)6-3/h13-14H,4-12,15-23H2,1-3H3/b14-13-.
What are the key properties of 2-(diethylamino)ethyl (Z)-octadec-9-enoate?
2-(diethylamino)ethyl (Z)-octadec-9-enoate has a molecular weight of 381.65 g/mol, XLogP of 6.91, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl (Z)-octadec-9-enoate is sourced from PubChem (CID 6441652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).