tert-butyl 3-hydroxy-3-methylhex-5-enoate

C11H20O3 — CID 13180746

IUPACtert-butyl 3-hydroxy-3-methylhex-5-enoate
SMILESC=CCC(C)(O)CC(=O)OC(C)(C)C
InChIInChI=1S/C11H20O3/c1-6-7-11(5,13)8-9(12)14-10(2,3)4/h6,13H,1,7-8H2,2-5H3
InChIKeyIGHTWJRXMQFAOE-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.05
Rot. Bonds4

About tert-butyl 3-hydroxy-3-methylhex-5-enoate

tert-butyl 3-hydroxy-3-methylhex-5-enoate (PubChem CID 13180746) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-3-methylhex-5-enoate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-3-methylhex-5-enoate
PubChem CID13180746
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Nametert-butyl 3-hydroxy-3-methylhex-5-enoate
SMILESC=CCC(C)(O)CC(=O)OC(C)(C)C
InChIInChI=1S/C11H20O3/c1-6-7-11(5,13)8-9(12)14-10(2,3)4/h6,13H,1,7-8H2,2-5H3
InChIKeyIGHTWJRXMQFAOE-UHFFFAOYSA-N
XLogP2.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 3-hydroxy-3-methylhex-5-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 3-hydroxy-3-methylhex-5-enoate?
The IUPAC name of tert-butyl 3-hydroxy-3-methylhex-5-enoate (CID 13180746) is tert-butyl 3-hydroxy-3-methylhex-5-enoate.
What is the SMILES notation for tert-butyl 3-hydroxy-3-methylhex-5-enoate?
The canonical SMILES for tert-butyl 3-hydroxy-3-methylhex-5-enoate is C=CCC(C)(O)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-hydroxy-3-methylhex-5-enoate?
The InChIKey is IGHTWJRXMQFAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-6-7-11(5,13)8-9(12)14-10(2,3)4/h6,13H,1,7-8H2,2-5H3.
What are the key properties of tert-butyl 3-hydroxy-3-methylhex-5-enoate?
tert-butyl 3-hydroxy-3-methylhex-5-enoate has a molecular weight of 200.28 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxy-3-methylhex-5-enoate is sourced from PubChem (CID 13180746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).