2-hydroxyethyl 2,2-dimethylbutanoate;oxan-2-yl 2,2-dimethylbutanoate

C19H36O6 — CID 158680626

IUPAC2-hydroxyethyl 2,2-dimethylbutanoate;oxan-2-yl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CCCCO1.CCC(C)(C)C(=O)OCCO
InChIInChI=1S/C11H20O3.C8H16O3/c1-4-11(2,3)10(12)14-9-7-5-6-8-13-9;1-4-8(2,3)7(10)11-6-5-9/h9H,4-8H2,1-3H3;9H,4-6H2,1-3H3
InChIKeyIFBSDCHUNFGKJN-UHFFFAOYSA-N
MW360.49 g/mol
LogP3.45
Rot. Bonds7

About 2-hydroxyethyl 2,2-dimethylbutanoate;oxan-2-yl 2,2-dimethylbutanoate

2-hydroxyethyl 2,2-dimethylbutanoate;oxan-2-yl 2,2-dimethylbutanoate (PubChem CID 158680626) has the molecular formula C19H36O6 and a molecular weight of 360.49 g/mol. Its IUPAC name is 2-hydroxyethyl 2,2-dimethylbutanoate;oxan-2-yl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-hydroxyethyl 2,2-dimethylbutanoate;oxan-2-yl 2,2-dimethylbutanoate
PubChem CID158680626
Molecular FormulaC19H36O6
Molecular Weight360.49 g/mol
Exact Mass360.25
IUPAC Name2-hydroxyethyl 2,2-dimethylbutanoate;oxan-2-yl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CCCCO1.CCC(C)(C)C(=O)OCCO
InChIInChI=1S/C11H20O3.C8H16O3/c1-4-11(2,3)10(12)14-9-7-5-6-8-13-9;1-4-8(2,3)7(10)11-6-5-9/h9H,4-8H2,1-3H3;9H,4-6H2,1-3H3
InChIKeyIFBSDCHUNFGKJN-UHFFFAOYSA-N
XLogP3.45
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 2,2-dimethylbutanoate;oxan-2-yl 2,2-dimethylbutanoate?
The IUPAC name of 2-hydroxyethyl 2,2-dimethylbutanoate;oxan-2-yl 2,2-dimethylbutanoate (CID 158680626) is 2-hydroxyethyl 2,2-dimethylbutanoate;oxan-2-yl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-hydroxyethyl 2,2-dimethylbutanoate;oxan-2-yl 2,2-dimethylbutanoate?
The canonical SMILES for 2-hydroxyethyl 2,2-dimethylbutanoate;oxan-2-yl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1CCCCO1.CCC(C)(C)C(=O)OCCO.
What is the InChIKey of 2-hydroxyethyl 2,2-dimethylbutanoate;oxan-2-yl 2,2-dimethylbutanoate?
The InChIKey is IFBSDCHUNFGKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3.C8H16O3/c1-4-11(2,3)10(12)14-9-7-5-6-8-13-9;1-4-8(2,3)7(10)11-6-5-9/h9H,4-8H2,1-3H3;9H,4-6H2,1-3H3.
What are the key properties of 2-hydroxyethyl 2,2-dimethylbutanoate;oxan-2-yl 2,2-dimethylbutanoate?
2-hydroxyethyl 2,2-dimethylbutanoate;oxan-2-yl 2,2-dimethylbutanoate has a molecular weight of 360.49 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 2,2-dimethylbutanoate;oxan-2-yl 2,2-dimethylbutanoate is sourced from PubChem (CID 158680626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).