3-[3-[3-(3-butoxypropoxy)propoxy]propoxy]propyl 4-[4-[3-[3-[3-(3-butoxypropoxy)propoxy]propoxy]propoxy]-4-oxobutoxy]butanoate

C40H78O13 — CID 139796293

IUPAC3-[3-[3-(3-butoxypropoxy)propoxy]propoxy]propyl 4-[4-[3-[3-[3-(3-butoxypropoxy)propoxy]propoxy]propoxy]-4-oxobutoxy]butanoate
SMILESCCCCOCCCOCCCOCCCOCCCOC(=O)CCCOCCCC(=O)OCCCOCCCOCCCOCCCOCCCC
InChIInChI=1S/C40H78O13/c1-3-5-19-43-23-9-25-46-27-11-29-48-31-13-33-50-35-15-37-52-39(41)17-7-21-45-22-8-18-40(42)53-38-16-36-51-34-14-32-49-30-12-28-47-26-10-24-44-20-6-4-2/h3-38H2,1-2H3
InChIKeyHHELGBVJZWYZLL-UHFFFAOYSA-N
MW767.05 g/mol
LogP6.50
Rot. Bonds46

About 3-[3-[3-(3-butoxypropoxy)propoxy]propoxy]propyl 4-[4-[3-[3-[3-(3-butoxypropoxy)propoxy]propoxy]propoxy]-4-oxobutoxy]butanoate

3-[3-[3-(3-butoxypropoxy)propoxy]propoxy]propyl 4-[4-[3-[3-[3-(3-butoxypropoxy)propoxy]propoxy]propoxy]-4-oxobutoxy]butanoate (PubChem CID 139796293) has the molecular formula C40H78O13 and a molecular weight of 767.05 g/mol. Its IUPAC name is 3-[3-[3-(3-butoxypropoxy)propoxy]propoxy]propyl 4-[4-[3-[3-[3-(3-butoxypropoxy)propoxy]propoxy]propoxy]-4-oxobutoxy]butanoate.

Molecular Properties

Compound Name3-[3-[3-(3-butoxypropoxy)propoxy]propoxy]propyl 4-[4-[3-[3-[3-(3-butoxypropoxy)propoxy]propoxy]propoxy]-4-oxobutoxy]butanoate
PubChem CID139796293
Molecular FormulaC40H78O13
Molecular Weight767.05 g/mol
Exact Mass766.54
IUPAC Name3-[3-[3-(3-butoxypropoxy)propoxy]propoxy]propyl 4-[4-[3-[3-[3-(3-butoxypropoxy)propoxy]propoxy]propoxy]-4-oxobutoxy]butanoate
SMILESCCCCOCCCOCCCOCCCOCCCOC(=O)CCCOCCCC(=O)OCCCOCCCOCCCOCCCOCCCC
InChIInChI=1S/C40H78O13/c1-3-5-19-43-23-9-25-46-27-11-29-48-31-13-33-50-35-15-37-52-39(41)17-7-21-45-22-8-18-40(42)53-38-16-36-51-34-14-32-49-30-12-28-47-26-10-24-44-20-6-4-2/h3-38H2,1-2H3
InChIKeyHHELGBVJZWYZLL-UHFFFAOYSA-N
XLogP6.50
TPSA135.67 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds46
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500767.05
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

hexadecyl 4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]butanoate
CID 121469559
butyl 4-[2-(2-octoxyethoxy)ethoxy]butanoate
CID 121469779
pentyl 4-[2-[2-(2-pentoxyethoxy)ethoxy]ethoxy]butanoate
CID 121469616
dodecyl 4-(2-decoxyethoxy)butanoate
CID 121469874
hexyl 4-[2-(2-decoxyethoxy)ethoxy]butanoate
CID 121469809
heptyl 4-[2-[2-(2-undecoxyethoxy)ethoxy]ethoxy]butanoate
CID 121469588
hexadecyl 4-(2-decoxyethoxy)butanoate
CID 121470350
octadecyl 4-[2-(2-undecoxyethoxy)ethoxy]butanoate
CID 121470527
hexyl 4-[2-[2-(2-heptoxyethoxy)ethoxy]ethoxy]butanoate
CID 121470252
nonyl 4-(2-pentoxyethoxy)butanoate
CID 121470464
octadecyl 4-(2-heptoxyethoxy)butanoate
CID 121469384
decyl 4-(2-decoxyethoxy)butanoate
CID 121470374

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(3-butoxypropoxy)propoxy]propoxy]propyl 4-[4-[3-[3-[3-(3-butoxypropoxy)propoxy]propoxy]propoxy]-4-oxobutoxy]butanoate?
The IUPAC name of 3-[3-[3-(3-butoxypropoxy)propoxy]propoxy]propyl 4-[4-[3-[3-[3-(3-butoxypropoxy)propoxy]propoxy]propoxy]-4-oxobutoxy]butanoate (CID 139796293) is 3-[3-[3-(3-butoxypropoxy)propoxy]propoxy]propyl 4-[4-[3-[3-[3-(3-butoxypropoxy)propoxy]propoxy]propoxy]-4-oxobutoxy]butanoate.
What is the SMILES notation for 3-[3-[3-(3-butoxypropoxy)propoxy]propoxy]propyl 4-[4-[3-[3-[3-(3-butoxypropoxy)propoxy]propoxy]propoxy]-4-oxobutoxy]butanoate?
The canonical SMILES for 3-[3-[3-(3-butoxypropoxy)propoxy]propoxy]propyl 4-[4-[3-[3-[3-(3-butoxypropoxy)propoxy]propoxy]propoxy]-4-oxobutoxy]butanoate is CCCCOCCCOCCCOCCCOCCCOC(=O)CCCOCCCC(=O)OCCCOCCCOCCCOCCCOCCCC.
What is the InChIKey of 3-[3-[3-(3-butoxypropoxy)propoxy]propoxy]propyl 4-[4-[3-[3-[3-(3-butoxypropoxy)propoxy]propoxy]propoxy]-4-oxobutoxy]butanoate?
The InChIKey is HHELGBVJZWYZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H78O13/c1-3-5-19-43-23-9-25-46-27-11-29-48-31-13-33-50-35-15-37-52-39(41)17-7-21-45-22-8-18-40(42)53-38-16-36-51-34-14-32-49-30-12-28-47-26-10-24-44-20-6-4-2/h3-38H2,1-2H3.
What are the key properties of 3-[3-[3-(3-butoxypropoxy)propoxy]propoxy]propyl 4-[4-[3-[3-[3-(3-butoxypropoxy)propoxy]propoxy]propoxy]-4-oxobutoxy]butanoate?
3-[3-[3-(3-butoxypropoxy)propoxy]propoxy]propyl 4-[4-[3-[3-[3-(3-butoxypropoxy)propoxy]propoxy]propoxy]-4-oxobutoxy]butanoate has a molecular weight of 767.05 g/mol, XLogP of 6.50, 46 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(3-butoxypropoxy)propoxy]propoxy]propyl 4-[4-[3-[3-[3-(3-butoxypropoxy)propoxy]propoxy]propoxy]-4-oxobutoxy]butanoate is sourced from PubChem (CID 139796293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).