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

C17H34O5 — CID 121469676

IUPACethyl 4-[2-(2-heptoxyethoxy)ethoxy]butanoate
SMILESCCCCCCCOCCOCCOCCCC(=O)OCC
InChIInChI=1S/C17H34O5/c1-3-5-6-7-8-11-19-13-15-21-16-14-20-12-9-10-17(18)22-4-2/h3-16H2,1-2H3
InChIKeyQHUCWRAHCABCTP-UHFFFAOYSA-N
MW318.45 g/mol
LogP3.35
Rot. Bonds17

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

ethyl 4-[2-(2-heptoxyethoxy)ethoxy]butanoate (PubChem CID 121469676) has the molecular formula C17H34O5 and a molecular weight of 318.45 g/mol. Its IUPAC name is ethyl 4-[2-(2-heptoxyethoxy)ethoxy]butanoate.

Molecular Properties

Compound Nameethyl 4-[2-(2-heptoxyethoxy)ethoxy]butanoate
PubChem CID121469676
Molecular FormulaC17H34O5
Molecular Weight318.45 g/mol
Exact Mass318.24
IUPAC Nameethyl 4-[2-(2-heptoxyethoxy)ethoxy]butanoate
SMILESCCCCCCCOCCOCCOCCCC(=O)OCC
InChIInChI=1S/C17H34O5/c1-3-5-6-7-8-11-19-13-15-21-16-14-20-12-9-10-17(18)22-4-2/h3-16H2,1-2H3
InChIKeyQHUCWRAHCABCTP-UHFFFAOYSA-N
XLogP3.35
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 53.35
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

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
ethyl 16-butoxyhexadecanoate
CID 56991029
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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2-heptoxyethoxy)ethoxy]butanoate?
The IUPAC name of ethyl 4-[2-(2-heptoxyethoxy)ethoxy]butanoate (CID 121469676) is ethyl 4-[2-(2-heptoxyethoxy)ethoxy]butanoate.
What is the SMILES notation for ethyl 4-[2-(2-heptoxyethoxy)ethoxy]butanoate?
The canonical SMILES for ethyl 4-[2-(2-heptoxyethoxy)ethoxy]butanoate is CCCCCCCOCCOCCOCCCC(=O)OCC.
What is the InChIKey of ethyl 4-[2-(2-heptoxyethoxy)ethoxy]butanoate?
The InChIKey is QHUCWRAHCABCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O5/c1-3-5-6-7-8-11-19-13-15-21-16-14-20-12-9-10-17(18)22-4-2/h3-16H2,1-2H3.
What are the key properties of ethyl 4-[2-(2-heptoxyethoxy)ethoxy]butanoate?
ethyl 4-[2-(2-heptoxyethoxy)ethoxy]butanoate has a molecular weight of 318.45 g/mol, XLogP of 3.35, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2-heptoxyethoxy)ethoxy]butanoate is sourced from PubChem (CID 121469676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).