methyl 2-(2-ethyl-2-methyloxan-4-yl)-2-hydroxy-3-methylbutanoate

C14H26O4 — CID 79298574

IUPACmethyl 2-(2-ethyl-2-methyloxan-4-yl)-2-hydroxy-3-methylbutanoate
SMILESCCC1(C)CC(C(O)(C(=O)OC)C(C)C)CCO1
InChIInChI=1S/C14H26O4/c1-6-13(4)9-11(7-8-18-13)14(16,10(2)3)12(15)17-5/h10-11,16H,6-9H2,1-5H3
InChIKeyYJWCUIYTUVBDBR-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.14
Rot. Bonds4

About methyl 2-(2-ethyl-2-methyloxan-4-yl)-2-hydroxy-3-methylbutanoate

methyl 2-(2-ethyl-2-methyloxan-4-yl)-2-hydroxy-3-methylbutanoate (PubChem CID 79298574) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is methyl 2-(2-ethyl-2-methyloxan-4-yl)-2-hydroxy-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-(2-ethyl-2-methyloxan-4-yl)-2-hydroxy-3-methylbutanoate
PubChem CID79298574
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Namemethyl 2-(2-ethyl-2-methyloxan-4-yl)-2-hydroxy-3-methylbutanoate
SMILESCCC1(C)CC(C(O)(C(=O)OC)C(C)C)CCO1
InChIInChI=1S/C14H26O4/c1-6-13(4)9-11(7-8-18-13)14(16,10(2)3)12(15)17-5/h10-11,16H,6-9H2,1-5H3
InChIKeyYJWCUIYTUVBDBR-UHFFFAOYSA-N
XLogP2.14
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-ethyl-2-methyloxan-4-yl)-2-hydroxy-3-methylbutanoate?
The IUPAC name of methyl 2-(2-ethyl-2-methyloxan-4-yl)-2-hydroxy-3-methylbutanoate (CID 79298574) is methyl 2-(2-ethyl-2-methyloxan-4-yl)-2-hydroxy-3-methylbutanoate.
What is the SMILES notation for methyl 2-(2-ethyl-2-methyloxan-4-yl)-2-hydroxy-3-methylbutanoate?
The canonical SMILES for methyl 2-(2-ethyl-2-methyloxan-4-yl)-2-hydroxy-3-methylbutanoate is CCC1(C)CC(C(O)(C(=O)OC)C(C)C)CCO1.
What is the InChIKey of methyl 2-(2-ethyl-2-methyloxan-4-yl)-2-hydroxy-3-methylbutanoate?
The InChIKey is YJWCUIYTUVBDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4/c1-6-13(4)9-11(7-8-18-13)14(16,10(2)3)12(15)17-5/h10-11,16H,6-9H2,1-5H3.
What are the key properties of methyl 2-(2-ethyl-2-methyloxan-4-yl)-2-hydroxy-3-methylbutanoate?
methyl 2-(2-ethyl-2-methyloxan-4-yl)-2-hydroxy-3-methylbutanoate has a molecular weight of 258.36 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-ethyl-2-methyloxan-4-yl)-2-hydroxy-3-methylbutanoate is sourced from PubChem (CID 79298574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).