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

C24H48O10 — CID 87812871

IUPAC2,2,3-tris[1-(1-methoxyethoxy)ethoxy]-3-methyloctanal
SMILESCCCCCC(C)(OC(C)OC(C)OC)C(C=O)(OC(C)OC(C)OC)OC(C)OC(C)OC
InChIInChI=1S/C24H48O10/c1-12-13-14-15-23(8,32-20(5)29-17(2)26-9)24(16-25,33-21(6)30-18(3)27-10)34-22(7)31-19(4)28-11/h16-22H,12-15H2,1-11H3
InChIKeySCMYWFKMFDHSLU-UHFFFAOYSA-N
MW496.64 g/mol
LogP4.34
Rot. Bonds21

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

2,2,3-tris[1-(1-methoxyethoxy)ethoxy]-3-methyloctanal (PubChem CID 87812871) has the molecular formula C24H48O10 and a molecular weight of 496.64 g/mol. Its IUPAC name is 2,2,3-tris[1-(1-methoxyethoxy)ethoxy]-3-methyloctanal.

Molecular Properties

Compound Name2,2,3-tris[1-(1-methoxyethoxy)ethoxy]-3-methyloctanal
PubChem CID87812871
Molecular FormulaC24H48O10
Molecular Weight496.64 g/mol
Exact Mass496.32
IUPAC Name2,2,3-tris[1-(1-methoxyethoxy)ethoxy]-3-methyloctanal
SMILESCCCCCC(C)(OC(C)OC(C)OC)C(C=O)(OC(C)OC(C)OC)OC(C)OC(C)OC
InChIInChI=1S/C24H48O10/c1-12-13-14-15-23(8,32-20(5)29-17(2)26-9)24(16-25,33-21(6)30-18(3)27-10)34-22(7)31-19(4)28-11/h16-22H,12-15H2,1-11H3
InChIKeySCMYWFKMFDHSLU-UHFFFAOYSA-N
XLogP4.34
TPSA100.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.64
LogP ≤ 54.34
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-methyloctanal?
The IUPAC name of 2,2,3-tris[1-(1-methoxyethoxy)ethoxy]-3-methyloctanal (CID 87812871) is 2,2,3-tris[1-(1-methoxyethoxy)ethoxy]-3-methyloctanal.
What is the SMILES notation for 2,2,3-tris[1-(1-methoxyethoxy)ethoxy]-3-methyloctanal?
The canonical SMILES for 2,2,3-tris[1-(1-methoxyethoxy)ethoxy]-3-methyloctanal is CCCCCC(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-methyloctanal?
The InChIKey is SCMYWFKMFDHSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48O10/c1-12-13-14-15-23(8,32-20(5)29-17(2)26-9)24(16-25,33-21(6)30-18(3)27-10)34-22(7)31-19(4)28-11/h16-22H,12-15H2,1-11H3.
What are the key properties of 2,2,3-tris[1-(1-methoxyethoxy)ethoxy]-3-methyloctanal?
2,2,3-tris[1-(1-methoxyethoxy)ethoxy]-3-methyloctanal has a molecular weight of 496.64 g/mol, XLogP of 4.34, 21 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-methyloctanal is sourced from PubChem (CID 87812871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).