methyl 8-methylnonanoate

C11H22O2 — CID 20619411

IUPACmethyl 8-methylnonanoate
SMILESCOC(=O)CCCCCCC(C)C
InChIInChI=1S/C11H22O2/c1-10(2)8-6-4-5-7-9-11(12)13-3/h10H,4-9H2,1-3H3
InChIKeyUXZNAWMXEJTQCC-UHFFFAOYSA-N
MW186.29 g/mol
LogP3.16
Rot. Bonds7

About methyl 8-methylnonanoate

methyl 8-methylnonanoate (PubChem CID 20619411) has the molecular formula C11H22O2 and a molecular weight of 186.29 g/mol. Its IUPAC name is methyl 8-methylnonanoate.

Molecular Properties

Compound Namemethyl 8-methylnonanoate
PubChem CID20619411
Molecular FormulaC11H22O2
Molecular Weight186.29 g/mol
Exact Mass186.16
IUPAC Namemethyl 8-methylnonanoate
SMILESCOC(=O)CCCCCCC(C)C
InChIInChI=1S/C11H22O2/c1-10(2)8-6-4-5-7-9-11(12)13-3/h10H,4-9H2,1-3H3
InChIKeyUXZNAWMXEJTQCC-UHFFFAOYSA-N
XLogP3.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.29
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl 8-methylnonanoate 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-methylnonanoate?
The IUPAC name of methyl 8-methylnonanoate (CID 20619411) is methyl 8-methylnonanoate.
What is the SMILES notation for methyl 8-methylnonanoate?
The canonical SMILES for methyl 8-methylnonanoate is COC(=O)CCCCCCC(C)C.
What is the InChIKey of methyl 8-methylnonanoate?
The InChIKey is UXZNAWMXEJTQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2/c1-10(2)8-6-4-5-7-9-11(12)13-3/h10H,4-9H2,1-3H3.
What are the key properties of methyl 8-methylnonanoate?
methyl 8-methylnonanoate has a molecular weight of 186.29 g/mol, XLogP of 3.16, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-methylnonanoate is sourced from PubChem (CID 20619411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).