2-[bis(2-hydroxyethyl)amino]ethyl (Z)-octadec-9-enoate

C24H47NO4 — CID 6436365

IUPAC2-[bis(2-hydroxyethyl)amino]ethyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCN(CCO)CCO
InChIInChI=1S/C24H47NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)29-23-20-25(18-21-26)19-22-27/h9-10,26-27H,2-8,11-23H2,1H3/b10-9-
InChIKeyFTJUZCBLWZLXFR-KTKRTIGZSA-N
MW413.64 g/mol
LogP4.85
Rot. Bonds22

About 2-[bis(2-hydroxyethyl)amino]ethyl (Z)-octadec-9-enoate

2-[bis(2-hydroxyethyl)amino]ethyl (Z)-octadec-9-enoate (PubChem CID 6436365) has the molecular formula C24H47NO4 and a molecular weight of 413.64 g/mol. Its IUPAC name is 2-[bis(2-hydroxyethyl)amino]ethyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Name2-[bis(2-hydroxyethyl)amino]ethyl (Z)-octadec-9-enoate
PubChem CID6436365
Molecular FormulaC24H47NO4
Molecular Weight413.64 g/mol
Exact Mass413.35
IUPAC Name2-[bis(2-hydroxyethyl)amino]ethyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCCN(CCO)CCO
InChIInChI=1S/C24H47NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)29-23-20-25(18-21-26)19-22-27/h9-10,26-27H,2-8,11-23H2,1H3/b10-9-
InChIKeyFTJUZCBLWZLXFR-KTKRTIGZSA-N
XLogP4.85
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.64
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[bis(2-hydroxyethyl)amino]ethyl (Z)-octadec-9-enoate?
The IUPAC name of 2-[bis(2-hydroxyethyl)amino]ethyl (Z)-octadec-9-enoate (CID 6436365) is 2-[bis(2-hydroxyethyl)amino]ethyl (Z)-octadec-9-enoate.
What is the SMILES notation for 2-[bis(2-hydroxyethyl)amino]ethyl (Z)-octadec-9-enoate?
The canonical SMILES for 2-[bis(2-hydroxyethyl)amino]ethyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCCN(CCO)CCO.
What is the InChIKey of 2-[bis(2-hydroxyethyl)amino]ethyl (Z)-octadec-9-enoate?
The InChIKey is FTJUZCBLWZLXFR-KTKRTIGZSA-N. The full InChI is InChI=1S/C24H47NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)29-23-20-25(18-21-26)19-22-27/h9-10,26-27H,2-8,11-23H2,1H3/b10-9-.
What are the key properties of 2-[bis(2-hydroxyethyl)amino]ethyl (Z)-octadec-9-enoate?
2-[bis(2-hydroxyethyl)amino]ethyl (Z)-octadec-9-enoate has a molecular weight of 413.64 g/mol, XLogP of 4.85, 22 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-hydroxyethyl)amino]ethyl (Z)-octadec-9-enoate is sourced from PubChem (CID 6436365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).