tert-butyl 4-(3-hydroxy-3-methylbutoxy)-4-methylpentanoate

C15H30O4 — CID 129157438

IUPACtert-butyl 4-(3-hydroxy-3-methylbutoxy)-4-methylpentanoate
SMILESCC(C)(O)CCOC(C)(C)CCC(=O)OC(C)(C)C
InChIInChI=1S/C15H30O4/c1-13(2,3)19-12(16)8-9-15(6,7)18-11-10-14(4,5)17/h17H,8-11H2,1-7H3
InChIKeyHTYSUFGTXOLFDH-UHFFFAOYSA-N
MW274.40 g/mol
LogP3.06
Rot. Bonds7

About tert-butyl 4-(3-hydroxy-3-methylbutoxy)-4-methylpentanoate

tert-butyl 4-(3-hydroxy-3-methylbutoxy)-4-methylpentanoate (PubChem CID 129157438) has the molecular formula C15H30O4 and a molecular weight of 274.40 g/mol. Its IUPAC name is tert-butyl 4-(3-hydroxy-3-methylbutoxy)-4-methylpentanoate.

Molecular Properties

Compound Nametert-butyl 4-(3-hydroxy-3-methylbutoxy)-4-methylpentanoate
PubChem CID129157438
Molecular FormulaC15H30O4
Molecular Weight274.40 g/mol
Exact Mass274.21
IUPAC Nametert-butyl 4-(3-hydroxy-3-methylbutoxy)-4-methylpentanoate
SMILESCC(C)(O)CCOC(C)(C)CCC(=O)OC(C)(C)C
InChIInChI=1S/C15H30O4/c1-13(2,3)19-12(16)8-9-15(6,7)18-11-10-14(4,5)17/h17H,8-11H2,1-7H3
InChIKeyHTYSUFGTXOLFDH-UHFFFAOYSA-N
XLogP3.06
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-hydroxy-3-methylbutoxy)-4-methylpentanoate?
The IUPAC name of tert-butyl 4-(3-hydroxy-3-methylbutoxy)-4-methylpentanoate (CID 129157438) is tert-butyl 4-(3-hydroxy-3-methylbutoxy)-4-methylpentanoate.
What is the SMILES notation for tert-butyl 4-(3-hydroxy-3-methylbutoxy)-4-methylpentanoate?
The canonical SMILES for tert-butyl 4-(3-hydroxy-3-methylbutoxy)-4-methylpentanoate is CC(C)(O)CCOC(C)(C)CCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-(3-hydroxy-3-methylbutoxy)-4-methylpentanoate?
The InChIKey is HTYSUFGTXOLFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O4/c1-13(2,3)19-12(16)8-9-15(6,7)18-11-10-14(4,5)17/h17H,8-11H2,1-7H3.
What are the key properties of tert-butyl 4-(3-hydroxy-3-methylbutoxy)-4-methylpentanoate?
tert-butyl 4-(3-hydroxy-3-methylbutoxy)-4-methylpentanoate has a molecular weight of 274.40 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-hydroxy-3-methylbutoxy)-4-methylpentanoate is sourced from PubChem (CID 129157438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).