butyl 4-[2-(2-octoxyethoxy)ethoxy]butanoate

C20H40O5 — CID 121469779

IUPACbutyl 4-[2-(2-octoxyethoxy)ethoxy]butanoate
SMILESCCCCCCCCOCCOCCOCCCC(=O)OCCCC
InChIInChI=1S/C20H40O5/c1-3-5-7-8-9-10-13-22-16-18-24-19-17-23-14-11-12-20(21)25-15-6-4-2/h3-19H2,1-2H3
InChIKeyMIJIKYUMFCBREU-UHFFFAOYSA-N
MW360.54 g/mol
LogP4.52
Rot. Bonds20

About butyl 4-[2-(2-octoxyethoxy)ethoxy]butanoate

butyl 4-[2-(2-octoxyethoxy)ethoxy]butanoate (PubChem CID 121469779) has the molecular formula C20H40O5 and a molecular weight of 360.54 g/mol. Its IUPAC name is butyl 4-[2-(2-octoxyethoxy)ethoxy]butanoate.

Molecular Properties

Compound Namebutyl 4-[2-(2-octoxyethoxy)ethoxy]butanoate
PubChem CID121469779
Molecular FormulaC20H40O5
Molecular Weight360.54 g/mol
Exact Mass360.29
IUPAC Namebutyl 4-[2-(2-octoxyethoxy)ethoxy]butanoate
SMILESCCCCCCCCOCCOCCOCCCC(=O)OCCCC
InChIInChI=1S/C20H40O5/c1-3-5-7-8-9-10-13-22-16-18-24-19-17-23-14-11-12-20(21)25-15-6-4-2/h3-19H2,1-2H3
InChIKeyMIJIKYUMFCBREU-UHFFFAOYSA-N
XLogP4.52
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.54
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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
tetradecyl 4-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]butanoate
CID 121470338
hexyl 4-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]butanoate
CID 121469353
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

Frequently Asked Questions

What is the IUPAC name of butyl 4-[2-(2-octoxyethoxy)ethoxy]butanoate?
The IUPAC name of butyl 4-[2-(2-octoxyethoxy)ethoxy]butanoate (CID 121469779) is butyl 4-[2-(2-octoxyethoxy)ethoxy]butanoate.
What is the SMILES notation for butyl 4-[2-(2-octoxyethoxy)ethoxy]butanoate?
The canonical SMILES for butyl 4-[2-(2-octoxyethoxy)ethoxy]butanoate is CCCCCCCCOCCOCCOCCCC(=O)OCCCC.
What is the InChIKey of butyl 4-[2-(2-octoxyethoxy)ethoxy]butanoate?
The InChIKey is MIJIKYUMFCBREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O5/c1-3-5-7-8-9-10-13-22-16-18-24-19-17-23-14-11-12-20(21)25-15-6-4-2/h3-19H2,1-2H3.
What are the key properties of butyl 4-[2-(2-octoxyethoxy)ethoxy]butanoate?
butyl 4-[2-(2-octoxyethoxy)ethoxy]butanoate has a molecular weight of 360.54 g/mol, XLogP of 4.52, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[2-(2-octoxyethoxy)ethoxy]butanoate is sourced from PubChem (CID 121469779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).