methyl 4-methylnonanoate

C11H22O2 — CID 6429405

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

About methyl 4-methylnonanoate

methyl 4-methylnonanoate (PubChem CID 6429405) has the molecular formula C11H22O2 and a molecular weight of 186.29 g/mol. Its IUPAC name is methyl 4-methylnonanoate.

Molecular Properties

Compound Namemethyl 4-methylnonanoate
PubChem CID6429405
Molecular FormulaC11H22O2
Molecular Weight186.29 g/mol
Exact Mass186.16
IUPAC Namemethyl 4-methylnonanoate
SMILESCCCCCC(C)CCC(=O)OC
InChIInChI=1S/C11H22O2/c1-4-5-6-7-10(2)8-9-11(12)13-3/h10H,4-9H2,1-3H3
InChIKeyGXZVGQNXKJXNBV-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'}

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Related Compounds

Methyl Laurate
CID 8139
Methyl Decanoate
CID 8050
Methyl Octanoate
CID 8091
Methyl Myristate
CID 31284
Methyl nonanoate
CID 15606
Ethyl cyclohexanoate
CID 18686
Methyl cyclohexanecarboxylate
CID 20748
(R)-(-)-2-propyloctanoic acid
CID 208925
3-Methylbutyl octanoate
CID 16255
Isoamyl decanoate
CID 75320
Anteisopentadecanoic Acid
CID 21672
Bis(2-ethylhexyl) azelate
CID 7642

Frequently Asked Questions

What is the IUPAC name of methyl 4-methylnonanoate?
The IUPAC name of methyl 4-methylnonanoate (CID 6429405) is methyl 4-methylnonanoate.
What is the SMILES notation for methyl 4-methylnonanoate?
The canonical SMILES for methyl 4-methylnonanoate is CCCCCC(C)CCC(=O)OC.
What is the InChIKey of methyl 4-methylnonanoate?
The InChIKey is GXZVGQNXKJXNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2/c1-4-5-6-7-10(2)8-9-11(12)13-3/h10H,4-9H2,1-3H3.
What are the key properties of methyl 4-methylnonanoate?
methyl 4-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 4-methylnonanoate is sourced from PubChem (CID 6429405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).