heptyl 4-[2-[2-(2-undecoxyethoxy)ethoxy]ethoxy]butanoate

C28H56O6 — CID 121469588

IUPACheptyl 4-[2-[2-(2-undecoxyethoxy)ethoxy]ethoxy]butanoate
SMILESCCCCCCCCCCCOCCOCCOCCOCCCC(=O)OCCCCCCC
InChIInChI=1S/C28H56O6/c1-3-5-7-9-10-11-12-14-15-19-30-22-24-32-26-27-33-25-23-31-20-17-18-28(29)34-21-16-13-8-6-4-2/h3-27H2,1-2H3
InChIKeyJQYJNYLFNCWFEC-UHFFFAOYSA-N
MW488.75 g/mol
LogP6.88
Rot. Bonds29

About heptyl 4-[2-[2-(2-undecoxyethoxy)ethoxy]ethoxy]butanoate

heptyl 4-[2-[2-(2-undecoxyethoxy)ethoxy]ethoxy]butanoate (PubChem CID 121469588) has the molecular formula C28H56O6 and a molecular weight of 488.75 g/mol. Its IUPAC name is heptyl 4-[2-[2-(2-undecoxyethoxy)ethoxy]ethoxy]butanoate.

Molecular Properties

Compound Nameheptyl 4-[2-[2-(2-undecoxyethoxy)ethoxy]ethoxy]butanoate
PubChem CID121469588
Molecular FormulaC28H56O6
Molecular Weight488.75 g/mol
Exact Mass488.41
IUPAC Nameheptyl 4-[2-[2-(2-undecoxyethoxy)ethoxy]ethoxy]butanoate
SMILESCCCCCCCCCCCOCCOCCOCCOCCCC(=O)OCCCCCCC
InChIInChI=1S/C28H56O6/c1-3-5-7-9-10-11-12-14-15-19-30-22-24-32-26-27-33-25-23-31-20-17-18-28(29)34-21-16-13-8-6-4-2/h3-27H2,1-2H3
InChIKeyJQYJNYLFNCWFEC-UHFFFAOYSA-N
XLogP6.88
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds29
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.75
LogP ≤ 56.88
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
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
hexyl 4-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]butanoate
CID 121469353
hexadecyl 4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]butanoate
CID 121469559

Frequently Asked Questions

What is the IUPAC name of heptyl 4-[2-[2-(2-undecoxyethoxy)ethoxy]ethoxy]butanoate?
The IUPAC name of heptyl 4-[2-[2-(2-undecoxyethoxy)ethoxy]ethoxy]butanoate (CID 121469588) is heptyl 4-[2-[2-(2-undecoxyethoxy)ethoxy]ethoxy]butanoate.
What is the SMILES notation for heptyl 4-[2-[2-(2-undecoxyethoxy)ethoxy]ethoxy]butanoate?
The canonical SMILES for heptyl 4-[2-[2-(2-undecoxyethoxy)ethoxy]ethoxy]butanoate is CCCCCCCCCCCOCCOCCOCCOCCCC(=O)OCCCCCCC.
What is the InChIKey of heptyl 4-[2-[2-(2-undecoxyethoxy)ethoxy]ethoxy]butanoate?
The InChIKey is JQYJNYLFNCWFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56O6/c1-3-5-7-9-10-11-12-14-15-19-30-22-24-32-26-27-33-25-23-31-20-17-18-28(29)34-21-16-13-8-6-4-2/h3-27H2,1-2H3.
What are the key properties of heptyl 4-[2-[2-(2-undecoxyethoxy)ethoxy]ethoxy]butanoate?
heptyl 4-[2-[2-(2-undecoxyethoxy)ethoxy]ethoxy]butanoate has a molecular weight of 488.75 g/mol, XLogP of 6.88, 29 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 4-[2-[2-(2-undecoxyethoxy)ethoxy]ethoxy]butanoate is sourced from PubChem (CID 121469588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).