methyl 3-hydroxy-2,2-dimethyloctanoate

C11H22O3 — CID 14950263

IUPACmethyl 3-hydroxy-2,2-dimethyloctanoate
SMILESCCCCCC(O)C(C)(C)C(=O)OC
InChIInChI=1S/C11H22O3/c1-5-6-7-8-9(12)11(2,3)10(13)14-4/h9,12H,5-8H2,1-4H3
InChIKeyZEBXTQVCBJPGFH-UHFFFAOYSA-N
MW202.29 g/mol
LogP2.13
Rot. Bonds6

About methyl 3-hydroxy-2,2-dimethyloctanoate

methyl 3-hydroxy-2,2-dimethyloctanoate (PubChem CID 14950263) has the molecular formula C11H22O3 and a molecular weight of 202.29 g/mol. Its IUPAC name is methyl 3-hydroxy-2,2-dimethyloctanoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-2,2-dimethyloctanoate
PubChem CID14950263
Molecular FormulaC11H22O3
Molecular Weight202.29 g/mol
Exact Mass202.16
IUPAC Namemethyl 3-hydroxy-2,2-dimethyloctanoate
SMILESCCCCCC(O)C(C)(C)C(=O)OC
InChIInChI=1S/C11H22O3/c1-5-6-7-8-9(12)11(2,3)10(13)14-4/h9,12H,5-8H2,1-4H3
InChIKeyZEBXTQVCBJPGFH-UHFFFAOYSA-N
XLogP2.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.29
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 3-hydroxy-2,2-dimethyloctanoate 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-2,2-dimethyloctanoate?
The IUPAC name of methyl 3-hydroxy-2,2-dimethyloctanoate (CID 14950263) is methyl 3-hydroxy-2,2-dimethyloctanoate.
What is the SMILES notation for methyl 3-hydroxy-2,2-dimethyloctanoate?
The canonical SMILES for methyl 3-hydroxy-2,2-dimethyloctanoate is CCCCCC(O)C(C)(C)C(=O)OC.
What is the InChIKey of methyl 3-hydroxy-2,2-dimethyloctanoate?
The InChIKey is ZEBXTQVCBJPGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O3/c1-5-6-7-8-9(12)11(2,3)10(13)14-4/h9,12H,5-8H2,1-4H3.
What are the key properties of methyl 3-hydroxy-2,2-dimethyloctanoate?
methyl 3-hydroxy-2,2-dimethyloctanoate has a molecular weight of 202.29 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-2,2-dimethyloctanoate is sourced from PubChem (CID 14950263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).