[2-(2,2,4,4,5,5-hexamethylhexan-3-yloxy)-2-oxoethyl] 2-methyloxane-4-carboxylate

C21H38O5 — CID 90969614

IUPAC[2-(2,2,4,4,5,5-hexamethylhexan-3-yloxy)-2-oxoethyl] 2-methyloxane-4-carboxylate
SMILESCC1CC(C(=O)OCC(=O)OC(C(C)(C)C)C(C)(C)C(C)(C)C)CCO1
InChIInChI=1S/C21H38O5/c1-14-12-15(10-11-24-14)17(23)25-13-16(22)26-18(19(2,3)4)21(8,9)20(5,6)7/h14-15,18H,10-13H2,1-9H3
InChIKeyBJILFWLWFQEIOO-UHFFFAOYSA-N
MW370.53 g/mol
LogP4.37
Rot. Bonds5

About [2-(2,2,4,4,5,5-hexamethylhexan-3-yloxy)-2-oxoethyl] 2-methyloxane-4-carboxylate

[2-(2,2,4,4,5,5-hexamethylhexan-3-yloxy)-2-oxoethyl] 2-methyloxane-4-carboxylate (PubChem CID 90969614) has the molecular formula C21H38O5 and a molecular weight of 370.53 g/mol. Its IUPAC name is [2-(2,2,4,4,5,5-hexamethylhexan-3-yloxy)-2-oxoethyl] 2-methyloxane-4-carboxylate.

Molecular Properties

Compound Name[2-(2,2,4,4,5,5-hexamethylhexan-3-yloxy)-2-oxoethyl] 2-methyloxane-4-carboxylate
PubChem CID90969614
Molecular FormulaC21H38O5
Molecular Weight370.53 g/mol
Exact Mass370.27
IUPAC Name[2-(2,2,4,4,5,5-hexamethylhexan-3-yloxy)-2-oxoethyl] 2-methyloxane-4-carboxylate
SMILESCC1CC(C(=O)OCC(=O)OC(C(C)(C)C)C(C)(C)C(C)(C)C)CCO1
InChIInChI=1S/C21H38O5/c1-14-12-15(10-11-24-14)17(23)25-13-16(22)26-18(19(2,3)4)21(8,9)20(5,6)7/h14-15,18H,10-13H2,1-9H3
InChIKeyBJILFWLWFQEIOO-UHFFFAOYSA-N
XLogP4.37
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.53
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(2,2,4,4,5,5-hexamethylhexan-3-yloxy)-2-oxoethyl] 2-methyloxane-4-carboxylate?
The IUPAC name of [2-(2,2,4,4,5,5-hexamethylhexan-3-yloxy)-2-oxoethyl] 2-methyloxane-4-carboxylate (CID 90969614) is [2-(2,2,4,4,5,5-hexamethylhexan-3-yloxy)-2-oxoethyl] 2-methyloxane-4-carboxylate.
What is the SMILES notation for [2-(2,2,4,4,5,5-hexamethylhexan-3-yloxy)-2-oxoethyl] 2-methyloxane-4-carboxylate?
The canonical SMILES for [2-(2,2,4,4,5,5-hexamethylhexan-3-yloxy)-2-oxoethyl] 2-methyloxane-4-carboxylate is CC1CC(C(=O)OCC(=O)OC(C(C)(C)C)C(C)(C)C(C)(C)C)CCO1.
What is the InChIKey of [2-(2,2,4,4,5,5-hexamethylhexan-3-yloxy)-2-oxoethyl] 2-methyloxane-4-carboxylate?
The InChIKey is BJILFWLWFQEIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O5/c1-14-12-15(10-11-24-14)17(23)25-13-16(22)26-18(19(2,3)4)21(8,9)20(5,6)7/h14-15,18H,10-13H2,1-9H3.
What are the key properties of [2-(2,2,4,4,5,5-hexamethylhexan-3-yloxy)-2-oxoethyl] 2-methyloxane-4-carboxylate?
[2-(2,2,4,4,5,5-hexamethylhexan-3-yloxy)-2-oxoethyl] 2-methyloxane-4-carboxylate has a molecular weight of 370.53 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,2,4,4,5,5-hexamethylhexan-3-yloxy)-2-oxoethyl] 2-methyloxane-4-carboxylate is sourced from PubChem (CID 90969614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).