methyl 3-hydroxy-3-methyl-2-methylidenepentanoate

C8H14O3 — CID 86150518

IUPACmethyl 3-hydroxy-3-methyl-2-methylidenepentanoate
SMILESC=C(C(=O)OC)C(C)(O)CC
InChIInChI=1S/C8H14O3/c1-5-8(3,10)6(2)7(9)11-4/h10H,2,5H2,1,3-4H3
InChIKeyGPCKIOLMRRSTMT-UHFFFAOYSA-N
MW158.20 g/mol
LogP0.88
Rot. Bonds3

About methyl 3-hydroxy-3-methyl-2-methylidenepentanoate

methyl 3-hydroxy-3-methyl-2-methylidenepentanoate (PubChem CID 86150518) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is methyl 3-hydroxy-3-methyl-2-methylidenepentanoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-3-methyl-2-methylidenepentanoate
PubChem CID86150518
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Namemethyl 3-hydroxy-3-methyl-2-methylidenepentanoate
SMILESC=C(C(=O)OC)C(C)(O)CC
InChIInChI=1S/C8H14O3/c1-5-8(3,10)6(2)7(9)11-4/h10H,2,5H2,1,3-4H3
InChIKeyGPCKIOLMRRSTMT-UHFFFAOYSA-N
XLogP0.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 3-hydroxy-3-methyl-2-methylidenepentanoate 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 methyl 3-hydroxy-3-methyl-2-methylidenepentanoate?
The IUPAC name of methyl 3-hydroxy-3-methyl-2-methylidenepentanoate (CID 86150518) is methyl 3-hydroxy-3-methyl-2-methylidenepentanoate.
What is the SMILES notation for methyl 3-hydroxy-3-methyl-2-methylidenepentanoate?
The canonical SMILES for methyl 3-hydroxy-3-methyl-2-methylidenepentanoate is C=C(C(=O)OC)C(C)(O)CC.
What is the InChIKey of methyl 3-hydroxy-3-methyl-2-methylidenepentanoate?
The InChIKey is GPCKIOLMRRSTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-5-8(3,10)6(2)7(9)11-4/h10H,2,5H2,1,3-4H3.
What are the key properties of methyl 3-hydroxy-3-methyl-2-methylidenepentanoate?
methyl 3-hydroxy-3-methyl-2-methylidenepentanoate has a molecular weight of 158.20 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-3-methyl-2-methylidenepentanoate is sourced from PubChem (CID 86150518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).