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

C25H50O10 — CID 87813345

IUPAC2,2,3-tris[1-(1-methoxyethoxy)ethoxy]-3-methylnonanal
SMILESCCCCCCC(C)(OC(C)OC(C)OC)C(C=O)(OC(C)OC(C)OC)OC(C)OC(C)OC
InChIInChI=1S/C25H50O10/c1-12-13-14-15-16-24(8,33-21(5)30-18(2)27-9)25(17-26,34-22(6)31-19(3)28-10)35-23(7)32-20(4)29-11/h17-23H,12-16H2,1-11H3
InChIKeyZMCANSCIFYIWAD-UHFFFAOYSA-N
MW510.67 g/mol
LogP4.73
Rot. Bonds22

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

2,2,3-tris[1-(1-methoxyethoxy)ethoxy]-3-methylnonanal (PubChem CID 87813345) has the molecular formula C25H50O10 and a molecular weight of 510.67 g/mol. Its IUPAC name is 2,2,3-tris[1-(1-methoxyethoxy)ethoxy]-3-methylnonanal.

Molecular Properties

Compound Name2,2,3-tris[1-(1-methoxyethoxy)ethoxy]-3-methylnonanal
PubChem CID87813345
Molecular FormulaC25H50O10
Molecular Weight510.67 g/mol
Exact Mass510.34
IUPAC Name2,2,3-tris[1-(1-methoxyethoxy)ethoxy]-3-methylnonanal
SMILESCCCCCCC(C)(OC(C)OC(C)OC)C(C=O)(OC(C)OC(C)OC)OC(C)OC(C)OC
InChIInChI=1S/C25H50O10/c1-12-13-14-15-16-24(8,33-21(5)30-18(2)27-9)25(17-26,34-22(6)31-19(3)28-10)35-23(7)32-20(4)29-11/h17-23H,12-16H2,1-11H3
InChIKeyZMCANSCIFYIWAD-UHFFFAOYSA-N
XLogP4.73
TPSA100.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.67
LogP ≤ 54.73
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'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,3-tris[1-(1-methoxyethoxy)ethoxy]-3-methylnonanal?
The IUPAC name of 2,2,3-tris[1-(1-methoxyethoxy)ethoxy]-3-methylnonanal (CID 87813345) is 2,2,3-tris[1-(1-methoxyethoxy)ethoxy]-3-methylnonanal.
What is the SMILES notation for 2,2,3-tris[1-(1-methoxyethoxy)ethoxy]-3-methylnonanal?
The canonical SMILES for 2,2,3-tris[1-(1-methoxyethoxy)ethoxy]-3-methylnonanal is CCCCCCC(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-methylnonanal?
The InChIKey is ZMCANSCIFYIWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H50O10/c1-12-13-14-15-16-24(8,33-21(5)30-18(2)27-9)25(17-26,34-22(6)31-19(3)28-10)35-23(7)32-20(4)29-11/h17-23H,12-16H2,1-11H3.
What are the key properties of 2,2,3-tris[1-(1-methoxyethoxy)ethoxy]-3-methylnonanal?
2,2,3-tris[1-(1-methoxyethoxy)ethoxy]-3-methylnonanal has a molecular weight of 510.67 g/mol, XLogP of 4.73, 22 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-methylnonanal is sourced from PubChem (CID 87813345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).