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

C22H44O10 — CID 87813240

IUPAC2,2,3-tris[1-(1-methoxyethoxy)ethoxy]-3-methylhexanal
SMILESCCCC(C)(OC(C)OC(C)OC)C(C=O)(OC(C)OC(C)OC)OC(C)OC(C)OC
InChIInChI=1S/C22H44O10/c1-12-13-21(8,30-18(5)27-15(2)24-9)22(14-23,31-19(6)28-16(3)25-10)32-20(7)29-17(4)26-11/h14-20H,12-13H2,1-11H3
InChIKeyXEJRNHXVEHIKRJ-UHFFFAOYSA-N
MW468.58 g/mol
LogP3.56
Rot. Bonds19

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

2,2,3-tris[1-(1-methoxyethoxy)ethoxy]-3-methylhexanal (PubChem CID 87813240) has the molecular formula C22H44O10 and a molecular weight of 468.58 g/mol. Its IUPAC name is 2,2,3-tris[1-(1-methoxyethoxy)ethoxy]-3-methylhexanal.

Molecular Properties

Compound Name2,2,3-tris[1-(1-methoxyethoxy)ethoxy]-3-methylhexanal
PubChem CID87813240
Molecular FormulaC22H44O10
Molecular Weight468.58 g/mol
Exact Mass468.29
IUPAC Name2,2,3-tris[1-(1-methoxyethoxy)ethoxy]-3-methylhexanal
SMILESCCCC(C)(OC(C)OC(C)OC)C(C=O)(OC(C)OC(C)OC)OC(C)OC(C)OC
InChIInChI=1S/C22H44O10/c1-12-13-21(8,30-18(5)27-15(2)24-9)22(14-23,31-19(6)28-16(3)25-10)32-20(7)29-17(4)26-11/h14-20H,12-13H2,1-11H3
InChIKeyXEJRNHXVEHIKRJ-UHFFFAOYSA-N
XLogP3.56
TPSA100.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,3-tris[1-(1-methoxyethoxy)ethoxy]-3-methylhexanal?
The IUPAC name of 2,2,3-tris[1-(1-methoxyethoxy)ethoxy]-3-methylhexanal (CID 87813240) is 2,2,3-tris[1-(1-methoxyethoxy)ethoxy]-3-methylhexanal.
What is the SMILES notation for 2,2,3-tris[1-(1-methoxyethoxy)ethoxy]-3-methylhexanal?
The canonical SMILES for 2,2,3-tris[1-(1-methoxyethoxy)ethoxy]-3-methylhexanal is CCCC(C)(OC(C)OC(C)OC)C(C=O)(OC(C)OC(C)OC)OC(C)OC(C)OC.
What is the InChIKey of 2,2,3-tris[1-(1-methoxyethoxy)ethoxy]-3-methylhexanal?
The InChIKey is XEJRNHXVEHIKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O10/c1-12-13-21(8,30-18(5)27-15(2)24-9)22(14-23,31-19(6)28-16(3)25-10)32-20(7)29-17(4)26-11/h14-20H,12-13H2,1-11H3.
What are the key properties of 2,2,3-tris[1-(1-methoxyethoxy)ethoxy]-3-methylhexanal?
2,2,3-tris[1-(1-methoxyethoxy)ethoxy]-3-methylhexanal has a molecular weight of 468.58 g/mol, XLogP of 3.56, 19 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-tris[1-(1-methoxyethoxy)ethoxy]-3-methylhexanal is sourced from PubChem (CID 87813240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).