methyl 6,6-dimethoxyhexanoate

C9H18O4 — CID 11041551

IUPACmethyl 6,6-dimethoxyhexanoate
SMILESCOC(=O)CCCCC(OC)OC
InChIInChI=1S/C9H18O4/c1-11-8(10)6-4-5-7-9(12-2)13-3/h9H,4-7H2,1-3H3
InChIKeyZMCUZECDVIZKOG-UHFFFAOYSA-N
MW190.24 g/mol
LogP1.34
Rot. Bonds7

About methyl 6,6-dimethoxyhexanoate

methyl 6,6-dimethoxyhexanoate (PubChem CID 11041551) has the molecular formula C9H18O4 and a molecular weight of 190.24 g/mol. Its IUPAC name is methyl 6,6-dimethoxyhexanoate.

Molecular Properties

Compound Namemethyl 6,6-dimethoxyhexanoate
PubChem CID11041551
Molecular FormulaC9H18O4
Molecular Weight190.24 g/mol
Exact Mass190.12
IUPAC Namemethyl 6,6-dimethoxyhexanoate
SMILESCOC(=O)CCCCC(OC)OC
InChIInChI=1S/C9H18O4/c1-11-8(10)6-4-5-7-9(12-2)13-3/h9H,4-7H2,1-3H3
InChIKeyZMCUZECDVIZKOG-UHFFFAOYSA-N
XLogP1.34
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 51.34
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6,6-dimethoxyhexanoate?
The IUPAC name of methyl 6,6-dimethoxyhexanoate (CID 11041551) is methyl 6,6-dimethoxyhexanoate.
What is the SMILES notation for methyl 6,6-dimethoxyhexanoate?
The canonical SMILES for methyl 6,6-dimethoxyhexanoate is COC(=O)CCCCC(OC)OC.
What is the InChIKey of methyl 6,6-dimethoxyhexanoate?
The InChIKey is ZMCUZECDVIZKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4/c1-11-8(10)6-4-5-7-9(12-2)13-3/h9H,4-7H2,1-3H3.
What are the key properties of methyl 6,6-dimethoxyhexanoate?
methyl 6,6-dimethoxyhexanoate has a molecular weight of 190.24 g/mol, XLogP of 1.34, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6,6-dimethoxyhexanoate is sourced from PubChem (CID 11041551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).