methyl 3-hydroxy-3-methylhex-5-enoate

C8H14O3 — CID 10397075

IUPACmethyl 3-hydroxy-3-methylhex-5-enoate
SMILESC=CCC(C)(O)CC(=O)OC
InChIInChI=1S/C8H14O3/c1-4-5-8(2,10)6-7(9)11-3/h4,10H,1,5-6H2,2-3H3
InChIKeyDREBSVIUEKZLNA-UHFFFAOYSA-N
MW158.20 g/mol
LogP0.88
Rot. Bonds4

About methyl 3-hydroxy-3-methylhex-5-enoate

methyl 3-hydroxy-3-methylhex-5-enoate (PubChem CID 10397075) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is methyl 3-hydroxy-3-methylhex-5-enoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-3-methylhex-5-enoate
PubChem CID10397075
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Namemethyl 3-hydroxy-3-methylhex-5-enoate
SMILESC=CCC(C)(O)CC(=O)OC
InChIInChI=1S/C8H14O3/c1-4-5-8(2,10)6-7(9)11-3/h4,10H,1,5-6H2,2-3H3
InChIKeyDREBSVIUEKZLNA-UHFFFAOYSA-N
XLogP0.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 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 methyl 3-hydroxy-3-methylhex-5-enoate?
The IUPAC name of methyl 3-hydroxy-3-methylhex-5-enoate (CID 10397075) is methyl 3-hydroxy-3-methylhex-5-enoate.
What is the SMILES notation for methyl 3-hydroxy-3-methylhex-5-enoate?
The canonical SMILES for methyl 3-hydroxy-3-methylhex-5-enoate is C=CCC(C)(O)CC(=O)OC.
What is the InChIKey of methyl 3-hydroxy-3-methylhex-5-enoate?
The InChIKey is DREBSVIUEKZLNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-4-5-8(2,10)6-7(9)11-3/h4,10H,1,5-6H2,2-3H3.
What are the key properties of methyl 3-hydroxy-3-methylhex-5-enoate?
methyl 3-hydroxy-3-methylhex-5-enoate has a molecular weight of 158.20 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-3-methylhex-5-enoate is sourced from PubChem (CID 10397075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).