3-ethyl-2,2,3-tris[1-(1-methoxyethoxy)ethoxy]nonanal

C26H52O10 — CID 87812880

IUPAC3-ethyl-2,2,3-tris[1-(1-methoxyethoxy)ethoxy]nonanal
SMILESCCCCCCC(CC)(OC(C)OC(C)OC)C(C=O)(OC(C)OC(C)OC)OC(C)OC(C)OC
InChIInChI=1S/C26H52O10/c1-12-14-15-16-17-25(13-2,34-22(6)31-19(3)28-9)26(18-27,35-23(7)32-20(4)29-10)36-24(8)33-21(5)30-11/h18-24H,12-17H2,1-11H3
InChIKeyRKVAIKPGUROXGH-UHFFFAOYSA-N
MW524.69 g/mol
LogP5.12
Rot. Bonds23

About 3-ethyl-2,2,3-tris[1-(1-methoxyethoxy)ethoxy]nonanal

3-ethyl-2,2,3-tris[1-(1-methoxyethoxy)ethoxy]nonanal (PubChem CID 87812880) has the molecular formula C26H52O10 and a molecular weight of 524.69 g/mol. Its IUPAC name is 3-ethyl-2,2,3-tris[1-(1-methoxyethoxy)ethoxy]nonanal.

Molecular Properties

Compound Name3-ethyl-2,2,3-tris[1-(1-methoxyethoxy)ethoxy]nonanal
PubChem CID87812880
Molecular FormulaC26H52O10
Molecular Weight524.69 g/mol
Exact Mass524.36
IUPAC Name3-ethyl-2,2,3-tris[1-(1-methoxyethoxy)ethoxy]nonanal
SMILESCCCCCCC(CC)(OC(C)OC(C)OC)C(C=O)(OC(C)OC(C)OC)OC(C)OC(C)OC
InChIInChI=1S/C26H52O10/c1-12-14-15-16-17-25(13-2,34-22(6)31-19(3)28-9)26(18-27,35-23(7)32-20(4)29-10)36-24(8)33-21(5)30-11/h18-24H,12-17H2,1-11H3
InChIKeyRKVAIKPGUROXGH-UHFFFAOYSA-N
XLogP5.12
TPSA100.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.69
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3-ethyl-2,2,3-tris[1-(1-methoxyethoxy)ethoxy]nonanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2,2,3-tris[1-(1-methoxyethoxy)ethoxy]nonanal?
The IUPAC name of 3-ethyl-2,2,3-tris[1-(1-methoxyethoxy)ethoxy]nonanal (CID 87812880) is 3-ethyl-2,2,3-tris[1-(1-methoxyethoxy)ethoxy]nonanal.
What is the SMILES notation for 3-ethyl-2,2,3-tris[1-(1-methoxyethoxy)ethoxy]nonanal?
The canonical SMILES for 3-ethyl-2,2,3-tris[1-(1-methoxyethoxy)ethoxy]nonanal is CCCCCCC(CC)(OC(C)OC(C)OC)C(C=O)(OC(C)OC(C)OC)OC(C)OC(C)OC.
What is the InChIKey of 3-ethyl-2,2,3-tris[1-(1-methoxyethoxy)ethoxy]nonanal?
The InChIKey is RKVAIKPGUROXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H52O10/c1-12-14-15-16-17-25(13-2,34-22(6)31-19(3)28-9)26(18-27,35-23(7)32-20(4)29-10)36-24(8)33-21(5)30-11/h18-24H,12-17H2,1-11H3.
What are the key properties of 3-ethyl-2,2,3-tris[1-(1-methoxyethoxy)ethoxy]nonanal?
3-ethyl-2,2,3-tris[1-(1-methoxyethoxy)ethoxy]nonanal has a molecular weight of 524.69 g/mol, XLogP of 5.12, 23 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2,2,3-tris[1-(1-methoxyethoxy)ethoxy]nonanal is sourced from PubChem (CID 87812880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).