tert-butyl 2-hydroxy-5-oxohept-6-enoate

C11H18O4 — CID 174550430

IUPACtert-butyl 2-hydroxy-5-oxohept-6-enoate
SMILESC=CC(=O)CCC(O)C(=O)OC(C)(C)C
InChIInChI=1S/C11H18O4/c1-5-8(12)6-7-9(13)10(14)15-11(2,3)4/h5,9,13H,1,6-7H2,2-4H3
InChIKeyQQUHBJIVLSJRAZ-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.22
Rot. Bonds5

About tert-butyl 2-hydroxy-5-oxohept-6-enoate

tert-butyl 2-hydroxy-5-oxohept-6-enoate (PubChem CID 174550430) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is tert-butyl 2-hydroxy-5-oxohept-6-enoate.

Molecular Properties

Compound Nametert-butyl 2-hydroxy-5-oxohept-6-enoate
PubChem CID174550430
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Nametert-butyl 2-hydroxy-5-oxohept-6-enoate
SMILESC=CC(=O)CCC(O)C(=O)OC(C)(C)C
InChIInChI=1S/C11H18O4/c1-5-8(12)6-7-9(13)10(14)15-11(2,3)4/h5,9,13H,1,6-7H2,2-4H3
InChIKeyQQUHBJIVLSJRAZ-UHFFFAOYSA-N
XLogP1.22
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl 2-hydroxy-5-oxohept-6-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-hydroxy-5-oxohept-6-enoate?
The IUPAC name of tert-butyl 2-hydroxy-5-oxohept-6-enoate (CID 174550430) is tert-butyl 2-hydroxy-5-oxohept-6-enoate.
What is the SMILES notation for tert-butyl 2-hydroxy-5-oxohept-6-enoate?
The canonical SMILES for tert-butyl 2-hydroxy-5-oxohept-6-enoate is C=CC(=O)CCC(O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-hydroxy-5-oxohept-6-enoate?
The InChIKey is QQUHBJIVLSJRAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-5-8(12)6-7-9(13)10(14)15-11(2,3)4/h5,9,13H,1,6-7H2,2-4H3.
What are the key properties of tert-butyl 2-hydroxy-5-oxohept-6-enoate?
tert-butyl 2-hydroxy-5-oxohept-6-enoate has a molecular weight of 214.26 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-hydroxy-5-oxohept-6-enoate is sourced from PubChem (CID 174550430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).