tert-butyl 4-hydroxy-2-(hydroxymethyl)-2-(oxan-2-yloxy)hexanoate

C16H30O6 — CID 19096348

IUPACtert-butyl 4-hydroxy-2-(hydroxymethyl)-2-(oxan-2-yloxy)hexanoate
SMILESCCC(O)CC(CO)(OC1CCCCO1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H30O6/c1-5-12(18)10-16(11-17,14(19)22-15(2,3)4)21-13-8-6-7-9-20-13/h12-13,17-18H,5-11H2,1-4H3
InChIKeyFBWFPSBXSVUVIW-UHFFFAOYSA-N
MW318.41 g/mol
LogP1.76
Rot. Bonds7

About tert-butyl 4-hydroxy-2-(hydroxymethyl)-2-(oxan-2-yloxy)hexanoate

tert-butyl 4-hydroxy-2-(hydroxymethyl)-2-(oxan-2-yloxy)hexanoate (PubChem CID 19096348) has the molecular formula C16H30O6 and a molecular weight of 318.41 g/mol. Its IUPAC name is tert-butyl 4-hydroxy-2-(hydroxymethyl)-2-(oxan-2-yloxy)hexanoate.

Molecular Properties

Compound Nametert-butyl 4-hydroxy-2-(hydroxymethyl)-2-(oxan-2-yloxy)hexanoate
PubChem CID19096348
Molecular FormulaC16H30O6
Molecular Weight318.41 g/mol
Exact Mass318.20
IUPAC Nametert-butyl 4-hydroxy-2-(hydroxymethyl)-2-(oxan-2-yloxy)hexanoate
SMILESCCC(O)CC(CO)(OC1CCCCO1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H30O6/c1-5-12(18)10-16(11-17,14(19)22-15(2,3)4)21-13-8-6-7-9-20-13/h12-13,17-18H,5-11H2,1-4H3
InChIKeyFBWFPSBXSVUVIW-UHFFFAOYSA-N
XLogP1.76
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-hydroxy-2-(hydroxymethyl)-2-(oxan-2-yloxy)hexanoate?
The IUPAC name of tert-butyl 4-hydroxy-2-(hydroxymethyl)-2-(oxan-2-yloxy)hexanoate (CID 19096348) is tert-butyl 4-hydroxy-2-(hydroxymethyl)-2-(oxan-2-yloxy)hexanoate.
What is the SMILES notation for tert-butyl 4-hydroxy-2-(hydroxymethyl)-2-(oxan-2-yloxy)hexanoate?
The canonical SMILES for tert-butyl 4-hydroxy-2-(hydroxymethyl)-2-(oxan-2-yloxy)hexanoate is CCC(O)CC(CO)(OC1CCCCO1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-hydroxy-2-(hydroxymethyl)-2-(oxan-2-yloxy)hexanoate?
The InChIKey is FBWFPSBXSVUVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O6/c1-5-12(18)10-16(11-17,14(19)22-15(2,3)4)21-13-8-6-7-9-20-13/h12-13,17-18H,5-11H2,1-4H3.
What are the key properties of tert-butyl 4-hydroxy-2-(hydroxymethyl)-2-(oxan-2-yloxy)hexanoate?
tert-butyl 4-hydroxy-2-(hydroxymethyl)-2-(oxan-2-yloxy)hexanoate has a molecular weight of 318.41 g/mol, XLogP of 1.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-hydroxy-2-(hydroxymethyl)-2-(oxan-2-yloxy)hexanoate is sourced from PubChem (CID 19096348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).