bis[2-(2-propoxyethoxy)ethyl] 2,4-dimethylhexanedioate

C22H42O8 — CID 101278934

IUPACbis[2-(2-propoxyethoxy)ethyl] 2,4-dimethylhexanedioate
SMILESCCCOCCOCCOC(=O)CC(C)CC(C)C(=O)OCCOCCOCCC
InChIInChI=1S/C22H42O8/c1-5-7-25-9-11-27-13-15-29-21(23)18-19(3)17-20(4)22(24)30-16-14-28-12-10-26-8-6-2/h19-20H,5-18H2,1-4H3
InChIKeyOPXSIVQNZFHVGN-UHFFFAOYSA-N
MW434.57 g/mol
LogP3.01
Rot. Bonds21

About bis[2-(2-propoxyethoxy)ethyl] 2,4-dimethylhexanedioate

bis[2-(2-propoxyethoxy)ethyl] 2,4-dimethylhexanedioate (PubChem CID 101278934) has the molecular formula C22H42O8 and a molecular weight of 434.57 g/mol. Its IUPAC name is bis[2-(2-propoxyethoxy)ethyl] 2,4-dimethylhexanedioate.

Molecular Properties

Compound Namebis[2-(2-propoxyethoxy)ethyl] 2,4-dimethylhexanedioate
PubChem CID101278934
Molecular FormulaC22H42O8
Molecular Weight434.57 g/mol
Exact Mass434.29
IUPAC Namebis[2-(2-propoxyethoxy)ethyl] 2,4-dimethylhexanedioate
SMILESCCCOCCOCCOC(=O)CC(C)CC(C)C(=O)OCCOCCOCCC
InChIInChI=1S/C22H42O8/c1-5-7-25-9-11-27-13-15-29-21(23)18-19(3)17-20(4)22(24)30-16-14-28-12-10-26-8-6-2/h19-20H,5-18H2,1-4H3
InChIKeyOPXSIVQNZFHVGN-UHFFFAOYSA-N
XLogP3.01
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2-propoxyethoxy)ethoxy]ethyl propanoate
CID 87832523
2-[2-(2,4-dimethyl-5-oxohexanoyl)oxyethoxy]ethyl 2,4-dimethyl-5-oxohexanoate
CID 118372663
2-(2-propoxyethoxy)ethyl 4-methyl-3-oxopentanoate
CID 141473312
2-propoxyethyl 2-amino-4-methylpentanoate
CID 63685602
2-butoxyethyl 3-chloro-2-methylpropanoate
CID 175064019
propyl 2-methyl-3-propoxypropanoate
CID 54511577
2-propoxyethyl 2-amino-3-methylpentanoate
CID 63684873
bis[2-(2-methoxyethoxy)ethyl] 3-ethyl-2-methylpentanedioate
CID 101278936
2-(2-ethoxyethoxy)ethyl 3-methylbutanoate
CID 91696182
octadecyl (2R,4R,6R)-2,4,6-trimethyloctanoate
CID 162928818
2-propoxyethyl 3-octyltridecanoate
CID 23148822
ethyl (2R,4R)-2,4-dimethylhexanoate
CID 143853541

Frequently Asked Questions

What is the IUPAC name of bis[2-(2-propoxyethoxy)ethyl] 2,4-dimethylhexanedioate?
The IUPAC name of bis[2-(2-propoxyethoxy)ethyl] 2,4-dimethylhexanedioate (CID 101278934) is bis[2-(2-propoxyethoxy)ethyl] 2,4-dimethylhexanedioate.
What is the SMILES notation for bis[2-(2-propoxyethoxy)ethyl] 2,4-dimethylhexanedioate?
The canonical SMILES for bis[2-(2-propoxyethoxy)ethyl] 2,4-dimethylhexanedioate is CCCOCCOCCOC(=O)CC(C)CC(C)C(=O)OCCOCCOCCC.
What is the InChIKey of bis[2-(2-propoxyethoxy)ethyl] 2,4-dimethylhexanedioate?
The InChIKey is OPXSIVQNZFHVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O8/c1-5-7-25-9-11-27-13-15-29-21(23)18-19(3)17-20(4)22(24)30-16-14-28-12-10-26-8-6-2/h19-20H,5-18H2,1-4H3.
What are the key properties of bis[2-(2-propoxyethoxy)ethyl] 2,4-dimethylhexanedioate?
bis[2-(2-propoxyethoxy)ethyl] 2,4-dimethylhexanedioate has a molecular weight of 434.57 g/mol, XLogP of 3.01, 21 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(2-propoxyethoxy)ethyl] 2,4-dimethylhexanedioate is sourced from PubChem (CID 101278934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).