hexyl 4-[2-[2-(2-heptoxyethoxy)ethoxy]ethoxy]butanoate

C23H46O6 — CID 121470252

IUPAChexyl 4-[2-[2-(2-heptoxyethoxy)ethoxy]ethoxy]butanoate
SMILESCCCCCCCOCCOCCOCCOCCCC(=O)OCCCCCC
InChIInChI=1S/C23H46O6/c1-3-5-7-9-10-14-25-17-19-27-21-22-28-20-18-26-15-12-13-23(24)29-16-11-8-6-4-2/h3-22H2,1-2H3
InChIKeyNDCDUQCVRDSOCO-UHFFFAOYSA-N
MW418.62 g/mol
LogP4.93
Rot. Bonds24

About hexyl 4-[2-[2-(2-heptoxyethoxy)ethoxy]ethoxy]butanoate

hexyl 4-[2-[2-(2-heptoxyethoxy)ethoxy]ethoxy]butanoate (PubChem CID 121470252) has the molecular formula C23H46O6 and a molecular weight of 418.62 g/mol. Its IUPAC name is hexyl 4-[2-[2-(2-heptoxyethoxy)ethoxy]ethoxy]butanoate.

Molecular Properties

Compound Namehexyl 4-[2-[2-(2-heptoxyethoxy)ethoxy]ethoxy]butanoate
PubChem CID121470252
Molecular FormulaC23H46O6
Molecular Weight418.62 g/mol
Exact Mass418.33
IUPAC Namehexyl 4-[2-[2-(2-heptoxyethoxy)ethoxy]ethoxy]butanoate
SMILESCCCCCCCOCCOCCOCCOCCCC(=O)OCCCCCC
InChIInChI=1S/C23H46O6/c1-3-5-7-9-10-14-25-17-19-27-21-22-28-20-18-26-15-12-13-23(24)29-16-11-8-6-4-2/h3-22H2,1-2H3
InChIKeyNDCDUQCVRDSOCO-UHFFFAOYSA-N
XLogP4.93
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.62
LogP ≤ 54.93
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

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
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
hexyl 4-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]butanoate
CID 121469353
heptyl 4-[2-[2-(2-undecoxyethoxy)ethoxy]ethoxy]butanoate
CID 121469588
butyl 4-[2-(2-octoxyethoxy)ethoxy]butanoate
CID 121469779

Frequently Asked Questions

What is the IUPAC name of hexyl 4-[2-[2-(2-heptoxyethoxy)ethoxy]ethoxy]butanoate?
The IUPAC name of hexyl 4-[2-[2-(2-heptoxyethoxy)ethoxy]ethoxy]butanoate (CID 121470252) is hexyl 4-[2-[2-(2-heptoxyethoxy)ethoxy]ethoxy]butanoate.
What is the SMILES notation for hexyl 4-[2-[2-(2-heptoxyethoxy)ethoxy]ethoxy]butanoate?
The canonical SMILES for hexyl 4-[2-[2-(2-heptoxyethoxy)ethoxy]ethoxy]butanoate is CCCCCCCOCCOCCOCCOCCCC(=O)OCCCCCC.
What is the InChIKey of hexyl 4-[2-[2-(2-heptoxyethoxy)ethoxy]ethoxy]butanoate?
The InChIKey is NDCDUQCVRDSOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46O6/c1-3-5-7-9-10-14-25-17-19-27-21-22-28-20-18-26-15-12-13-23(24)29-16-11-8-6-4-2/h3-22H2,1-2H3.
What are the key properties of hexyl 4-[2-[2-(2-heptoxyethoxy)ethoxy]ethoxy]butanoate?
hexyl 4-[2-[2-(2-heptoxyethoxy)ethoxy]ethoxy]butanoate has a molecular weight of 418.62 g/mol, XLogP of 4.93, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 4-[2-[2-(2-heptoxyethoxy)ethoxy]ethoxy]butanoate is sourced from PubChem (CID 121470252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).