tert-butyl 3-hydroxy-4,4-dimethyl-5-oxoheptanoate

C13H24O4 — CID 10944663

IUPACtert-butyl 3-hydroxy-4,4-dimethyl-5-oxoheptanoate
SMILESCCC(=O)C(C)(C)C(O)CC(=O)OC(C)(C)C
InChIInChI=1S/C13H24O4/c1-7-9(14)13(5,6)10(15)8-11(16)17-12(2,3)4/h10,15H,7-8H2,1-6H3
InChIKeyLTJWZYTYGFBRHQ-UHFFFAOYSA-N
MW244.33 g/mol
LogP2.08
Rot. Bonds5

About tert-butyl 3-hydroxy-4,4-dimethyl-5-oxoheptanoate

tert-butyl 3-hydroxy-4,4-dimethyl-5-oxoheptanoate (PubChem CID 10944663) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-4,4-dimethyl-5-oxoheptanoate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-4,4-dimethyl-5-oxoheptanoate
PubChem CID10944663
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Nametert-butyl 3-hydroxy-4,4-dimethyl-5-oxoheptanoate
SMILESCCC(=O)C(C)(C)C(O)CC(=O)OC(C)(C)C
InChIInChI=1S/C13H24O4/c1-7-9(14)13(5,6)10(15)8-11(16)17-12(2,3)4/h10,15H,7-8H2,1-6H3
InChIKeyLTJWZYTYGFBRHQ-UHFFFAOYSA-N
XLogP2.08
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-4,4-dimethyl-5-oxoheptanoate?
The IUPAC name of tert-butyl 3-hydroxy-4,4-dimethyl-5-oxoheptanoate (CID 10944663) is tert-butyl 3-hydroxy-4,4-dimethyl-5-oxoheptanoate.
What is the SMILES notation for tert-butyl 3-hydroxy-4,4-dimethyl-5-oxoheptanoate?
The canonical SMILES for tert-butyl 3-hydroxy-4,4-dimethyl-5-oxoheptanoate is CCC(=O)C(C)(C)C(O)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-hydroxy-4,4-dimethyl-5-oxoheptanoate?
The InChIKey is LTJWZYTYGFBRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4/c1-7-9(14)13(5,6)10(15)8-11(16)17-12(2,3)4/h10,15H,7-8H2,1-6H3.
What are the key properties of tert-butyl 3-hydroxy-4,4-dimethyl-5-oxoheptanoate?
tert-butyl 3-hydroxy-4,4-dimethyl-5-oxoheptanoate has a molecular weight of 244.33 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxy-4,4-dimethyl-5-oxoheptanoate is sourced from PubChem (CID 10944663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).