methyl 4-methyloctanoate

C10H20O2 — CID 519186

IUPACmethyl 4-methyloctanoate
SMILESCCCCC(C)CCC(=O)OC
InChIInChI=1S/C10H20O2/c1-4-5-6-9(2)7-8-10(11)12-3/h9H,4-8H2,1-3H3
InChIKeyMGQFXJXUQLOUMY-UHFFFAOYSA-N
MW172.27 g/mol
LogP2.77
Rot. Bonds6

About methyl 4-methyloctanoate

methyl 4-methyloctanoate (PubChem CID 519186) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is methyl 4-methyloctanoate.

Molecular Properties

Compound Namemethyl 4-methyloctanoate
PubChem CID519186
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Namemethyl 4-methyloctanoate
SMILESCCCCC(C)CCC(=O)OC
InChIInChI=1S/C10H20O2/c1-4-5-6-9(2)7-8-10(11)12-3/h9H,4-8H2,1-3H3
InChIKeyMGQFXJXUQLOUMY-UHFFFAOYSA-N
XLogP2.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze methyl 4-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 4-methyloctanoate?
The IUPAC name of methyl 4-methyloctanoate (CID 519186) is methyl 4-methyloctanoate.
What is the SMILES notation for methyl 4-methyloctanoate?
The canonical SMILES for methyl 4-methyloctanoate is CCCCC(C)CCC(=O)OC.
What is the InChIKey of methyl 4-methyloctanoate?
The InChIKey is MGQFXJXUQLOUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2/c1-4-5-6-9(2)7-8-10(11)12-3/h9H,4-8H2,1-3H3.
What are the key properties of methyl 4-methyloctanoate?
methyl 4-methyloctanoate has a molecular weight of 172.27 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyloctanoate is sourced from PubChem (CID 519186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).