methyl 8,8-dimethoxy-2-methyloctanoate

C12H24O4 — CID 14178182

IUPACmethyl 8,8-dimethoxy-2-methyloctanoate
SMILESCOC(=O)C(C)CCCCCC(OC)OC
InChIInChI=1S/C12H24O4/c1-10(12(13)16-4)8-6-5-7-9-11(14-2)15-3/h10-11H,5-9H2,1-4H3
InChIKeySJFVDDZYASTOHH-UHFFFAOYSA-N
MW232.32 g/mol
LogP2.36
Rot. Bonds9

About methyl 8,8-dimethoxy-2-methyloctanoate

methyl 8,8-dimethoxy-2-methyloctanoate (PubChem CID 14178182) has the molecular formula C12H24O4 and a molecular weight of 232.32 g/mol. Its IUPAC name is methyl 8,8-dimethoxy-2-methyloctanoate.

Molecular Properties

Compound Namemethyl 8,8-dimethoxy-2-methyloctanoate
PubChem CID14178182
Molecular FormulaC12H24O4
Molecular Weight232.32 g/mol
Exact Mass232.17
IUPAC Namemethyl 8,8-dimethoxy-2-methyloctanoate
SMILESCOC(=O)C(C)CCCCCC(OC)OC
InChIInChI=1S/C12H24O4/c1-10(12(13)16-4)8-6-5-7-9-11(14-2)15-3/h10-11H,5-9H2,1-4H3
InChIKeySJFVDDZYASTOHH-UHFFFAOYSA-N
XLogP2.36
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl 8,8-dimethoxy-2-methyloctanoate 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 8,8-dimethoxy-2-methyloctanoate?
The IUPAC name of methyl 8,8-dimethoxy-2-methyloctanoate (CID 14178182) is methyl 8,8-dimethoxy-2-methyloctanoate.
What is the SMILES notation for methyl 8,8-dimethoxy-2-methyloctanoate?
The canonical SMILES for methyl 8,8-dimethoxy-2-methyloctanoate is COC(=O)C(C)CCCCCC(OC)OC.
What is the InChIKey of methyl 8,8-dimethoxy-2-methyloctanoate?
The InChIKey is SJFVDDZYASTOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O4/c1-10(12(13)16-4)8-6-5-7-9-11(14-2)15-3/h10-11H,5-9H2,1-4H3.
What are the key properties of methyl 8,8-dimethoxy-2-methyloctanoate?
methyl 8,8-dimethoxy-2-methyloctanoate has a molecular weight of 232.32 g/mol, XLogP of 2.36, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8,8-dimethoxy-2-methyloctanoate is sourced from PubChem (CID 14178182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).