2-[2-(2-hydroxyethoxy)ethoxy]ethyl (Z)-13-[heptanoyl(propan-2-yl)amino]tridec-8-enoate

C29H55NO6 — CID 66556283

IUPAC2-[2-(2-hydroxyethoxy)ethoxy]ethyl (Z)-13-[heptanoyl(propan-2-yl)amino]tridec-8-enoate
SMILESCCCCCCC(=O)N(CCCC/C=C\CCCCCCC(=O)OCCOCCOCCO)C(C)C
InChIInChI=1S/C29H55NO6/c1-4-5-6-15-18-28(32)30(27(2)3)20-17-14-12-10-8-7-9-11-13-16-19-29(33)36-26-25-35-24-23-34-22-21-31/h8,10,27,31H,4-7,9,11-26H2,1-3H3/b10-8-
InChIKeyKHAWICNVJNQNSG-NTMALXAHSA-N
MW513.76 g/mol
LogP5.83
Rot. Bonds26

About 2-[2-(2-hydroxyethoxy)ethoxy]ethyl (Z)-13-[heptanoyl(propan-2-yl)amino]tridec-8-enoate

2-[2-(2-hydroxyethoxy)ethoxy]ethyl (Z)-13-[heptanoyl(propan-2-yl)amino]tridec-8-enoate (PubChem CID 66556283) has the molecular formula C29H55NO6 and a molecular weight of 513.76 g/mol. Its IUPAC name is 2-[2-(2-hydroxyethoxy)ethoxy]ethyl (Z)-13-[heptanoyl(propan-2-yl)amino]tridec-8-enoate.

Molecular Properties

Compound Name2-[2-(2-hydroxyethoxy)ethoxy]ethyl (Z)-13-[heptanoyl(propan-2-yl)amino]tridec-8-enoate
PubChem CID66556283
Molecular FormulaC29H55NO6
Molecular Weight513.76 g/mol
Exact Mass513.40
IUPAC Name2-[2-(2-hydroxyethoxy)ethoxy]ethyl (Z)-13-[heptanoyl(propan-2-yl)amino]tridec-8-enoate
SMILESCCCCCCC(=O)N(CCCC/C=C\CCCCCCC(=O)OCCOCCOCCO)C(C)C
InChIInChI=1S/C29H55NO6/c1-4-5-6-15-18-28(32)30(27(2)3)20-17-14-12-10-8-7-9-11-13-16-19-29(33)36-26-25-35-24-23-34-22-21-31/h8,10,27,31H,4-7,9,11-26H2,1-3H3/b10-8-
InChIKeyKHAWICNVJNQNSG-NTMALXAHSA-N
XLogP5.83
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.76
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-hydroxyethoxy)ethoxy]ethyl (Z)-13-[heptanoyl(propan-2-yl)amino]tridec-8-enoate?
The IUPAC name of 2-[2-(2-hydroxyethoxy)ethoxy]ethyl (Z)-13-[heptanoyl(propan-2-yl)amino]tridec-8-enoate (CID 66556283) is 2-[2-(2-hydroxyethoxy)ethoxy]ethyl (Z)-13-[heptanoyl(propan-2-yl)amino]tridec-8-enoate.
What is the SMILES notation for 2-[2-(2-hydroxyethoxy)ethoxy]ethyl (Z)-13-[heptanoyl(propan-2-yl)amino]tridec-8-enoate?
The canonical SMILES for 2-[2-(2-hydroxyethoxy)ethoxy]ethyl (Z)-13-[heptanoyl(propan-2-yl)amino]tridec-8-enoate is CCCCCCC(=O)N(CCCC/C=C\CCCCCCC(=O)OCCOCCOCCO)C(C)C.
What is the InChIKey of 2-[2-(2-hydroxyethoxy)ethoxy]ethyl (Z)-13-[heptanoyl(propan-2-yl)amino]tridec-8-enoate?
The InChIKey is KHAWICNVJNQNSG-NTMALXAHSA-N. The full InChI is InChI=1S/C29H55NO6/c1-4-5-6-15-18-28(32)30(27(2)3)20-17-14-12-10-8-7-9-11-13-16-19-29(33)36-26-25-35-24-23-34-22-21-31/h8,10,27,31H,4-7,9,11-26H2,1-3H3/b10-8-.
What are the key properties of 2-[2-(2-hydroxyethoxy)ethoxy]ethyl (Z)-13-[heptanoyl(propan-2-yl)amino]tridec-8-enoate?
2-[2-(2-hydroxyethoxy)ethoxy]ethyl (Z)-13-[heptanoyl(propan-2-yl)amino]tridec-8-enoate has a molecular weight of 513.76 g/mol, XLogP of 5.83, 26 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-hydroxyethoxy)ethoxy]ethyl (Z)-13-[heptanoyl(propan-2-yl)amino]tridec-8-enoate is sourced from PubChem (CID 66556283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).