2-[2-(2,2-dimethylpropanoyloxy)ethyl-[(E)-octadec-9-enoyl]amino]ethyl 2,2-dimethylpropanoate

C32H59NO5 — CID 5476916

IUPAC2-[2-(2,2-dimethylpropanoyloxy)ethyl-[(E)-octadec-9-enoyl]amino]ethyl 2,2-dimethylpropanoate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)N(CCOC(=O)C(C)(C)C)CCOC(=O)C(C)(C)C
InChIInChI=1S/C32H59NO5/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(34)33(24-26-37-29(35)31(2,3)4)25-27-38-30(36)32(5,6)7/h15-16H,8-14,17-27H2,1-7H3/b16-15+
InChIKeyFRHZNLWYULRFSO-FOCLMDBBSA-N
MW537.83 g/mol
LogP8.03
Rot. Bonds21

About 2-[2-(2,2-dimethylpropanoyloxy)ethyl-[(E)-octadec-9-enoyl]amino]ethyl 2,2-dimethylpropanoate

2-[2-(2,2-dimethylpropanoyloxy)ethyl-[(E)-octadec-9-enoyl]amino]ethyl 2,2-dimethylpropanoate (PubChem CID 5476916) has the molecular formula C32H59NO5 and a molecular weight of 537.83 g/mol. Its IUPAC name is 2-[2-(2,2-dimethylpropanoyloxy)ethyl-[(E)-octadec-9-enoyl]amino]ethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name2-[2-(2,2-dimethylpropanoyloxy)ethyl-[(E)-octadec-9-enoyl]amino]ethyl 2,2-dimethylpropanoate
PubChem CID5476916
Molecular FormulaC32H59NO5
Molecular Weight537.83 g/mol
Exact Mass537.44
IUPAC Name2-[2-(2,2-dimethylpropanoyloxy)ethyl-[(E)-octadec-9-enoyl]amino]ethyl 2,2-dimethylpropanoate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)N(CCOC(=O)C(C)(C)C)CCOC(=O)C(C)(C)C
InChIInChI=1S/C32H59NO5/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(34)33(24-26-37-29(35)31(2,3)4)25-27-38-30(36)32(5,6)7/h15-16H,8-14,17-27H2,1-7H3/b16-15+
InChIKeyFRHZNLWYULRFSO-FOCLMDBBSA-N
XLogP8.03
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.83
LogP ≤ 58.03
H-Bond Donors ≤ 50
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-[2-(2,2-dimethylpropanoyloxy)ethyl-[(E)-octadec-9-enoyl]amino]ethyl 2,2-dimethylpropanoate?
The IUPAC name of 2-[2-(2,2-dimethylpropanoyloxy)ethyl-[(E)-octadec-9-enoyl]amino]ethyl 2,2-dimethylpropanoate (CID 5476916) is 2-[2-(2,2-dimethylpropanoyloxy)ethyl-[(E)-octadec-9-enoyl]amino]ethyl 2,2-dimethylpropanoate.
What is the SMILES notation for 2-[2-(2,2-dimethylpropanoyloxy)ethyl-[(E)-octadec-9-enoyl]amino]ethyl 2,2-dimethylpropanoate?
The canonical SMILES for 2-[2-(2,2-dimethylpropanoyloxy)ethyl-[(E)-octadec-9-enoyl]amino]ethyl 2,2-dimethylpropanoate is CCCCCCCC/C=C/CCCCCCCC(=O)N(CCOC(=O)C(C)(C)C)CCOC(=O)C(C)(C)C.
What is the InChIKey of 2-[2-(2,2-dimethylpropanoyloxy)ethyl-[(E)-octadec-9-enoyl]amino]ethyl 2,2-dimethylpropanoate?
The InChIKey is FRHZNLWYULRFSO-FOCLMDBBSA-N. The full InChI is InChI=1S/C32H59NO5/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(34)33(24-26-37-29(35)31(2,3)4)25-27-38-30(36)32(5,6)7/h15-16H,8-14,17-27H2,1-7H3/b16-15+.
What are the key properties of 2-[2-(2,2-dimethylpropanoyloxy)ethyl-[(E)-octadec-9-enoyl]amino]ethyl 2,2-dimethylpropanoate?
2-[2-(2,2-dimethylpropanoyloxy)ethyl-[(E)-octadec-9-enoyl]amino]ethyl 2,2-dimethylpropanoate has a molecular weight of 537.83 g/mol, XLogP of 8.03, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-dimethylpropanoyloxy)ethyl-[(E)-octadec-9-enoyl]amino]ethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 5476916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).