hexadecyl 4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]butanoate

C30H60O6 — CID 121469559

IUPAChexadecyl 4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]butanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)CCCOCCOCCOCCOCCCC
InChIInChI=1S/C30H60O6/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-23-36-30(31)20-19-22-33-25-27-35-29-28-34-26-24-32-21-6-4-2/h3-29H2,1-2H3
InChIKeyBRMKSLIIZOBSCO-UHFFFAOYSA-N
MW516.80 g/mol
LogP7.66
Rot. Bonds31

About hexadecyl 4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]butanoate

hexadecyl 4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]butanoate (PubChem CID 121469559) has the molecular formula C30H60O6 and a molecular weight of 516.80 g/mol. Its IUPAC name is hexadecyl 4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]butanoate.

Molecular Properties

Compound Namehexadecyl 4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]butanoate
PubChem CID121469559
Molecular FormulaC30H60O6
Molecular Weight516.80 g/mol
Exact Mass516.44
IUPAC Namehexadecyl 4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]butanoate
SMILESCCCCCCCCCCCCCCCCOC(=O)CCCOCCOCCOCCOCCCC
InChIInChI=1S/C30H60O6/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-23-36-30(31)20-19-22-33-25-27-35-29-28-34-26-24-32-21-6-4-2/h3-29H2,1-2H3
InChIKeyBRMKSLIIZOBSCO-UHFFFAOYSA-N
XLogP7.66
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds31
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.80
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-[2-(2-octoxyethoxy)ethoxy]butanoate
CID 121469779
heptyl 4-[2-[2-(2-undecoxyethoxy)ethoxy]ethoxy]butanoate
CID 121469588
dodecyl 4-(2-decoxyethoxy)butanoate
CID 121469874
hexyl 4-[2-(2-decoxyethoxy)ethoxy]butanoate
CID 121469809
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
hexadecyl 4-(2-dodecoxyethoxy)butanoate
CID 121469473
tetradecyl 4-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]butanoate
CID 121470338

Frequently Asked Questions

What is the IUPAC name of hexadecyl 4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]butanoate?
The IUPAC name of hexadecyl 4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]butanoate (CID 121469559) is hexadecyl 4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]butanoate.
What is the SMILES notation for hexadecyl 4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]butanoate?
The canonical SMILES for hexadecyl 4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]butanoate is CCCCCCCCCCCCCCCCOC(=O)CCCOCCOCCOCCOCCCC.
What is the InChIKey of hexadecyl 4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]butanoate?
The InChIKey is BRMKSLIIZOBSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H60O6/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-23-36-30(31)20-19-22-33-25-27-35-29-28-34-26-24-32-21-6-4-2/h3-29H2,1-2H3.
What are the key properties of hexadecyl 4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]butanoate?
hexadecyl 4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]butanoate has a molecular weight of 516.80 g/mol, XLogP of 7.66, 31 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]butanoate is sourced from PubChem (CID 121469559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).