methyl 8,8-dimethoxyoctanoate

C11H22O4 — CID 554817

IUPACmethyl 8,8-dimethoxyoctanoate
SMILESCOC(=O)CCCCCCC(OC)OC
InChIInChI=1S/C11H22O4/c1-13-10(12)8-6-4-5-7-9-11(14-2)15-3/h11H,4-9H2,1-3H3
InChIKeyBYAKBTBKBLTLPV-UHFFFAOYSA-N
MW218.29 g/mol
LogP2.12
Rot. Bonds9

About methyl 8,8-dimethoxyoctanoate

methyl 8,8-dimethoxyoctanoate (PubChem CID 554817) has the molecular formula C11H22O4 and a molecular weight of 218.29 g/mol. Its IUPAC name is methyl 8,8-dimethoxyoctanoate.

Molecular Properties

Compound Namemethyl 8,8-dimethoxyoctanoate
PubChem CID554817
Molecular FormulaC11H22O4
Molecular Weight218.29 g/mol
Exact Mass218.15
IUPAC Namemethyl 8,8-dimethoxyoctanoate
SMILESCOC(=O)CCCCCCC(OC)OC
InChIInChI=1S/C11H22O4/c1-13-10(12)8-6-4-5-7-9-11(14-2)15-3/h11H,4-9H2,1-3H3
InChIKeyBYAKBTBKBLTLPV-UHFFFAOYSA-N
XLogP2.12
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.29
LogP ≤ 52.12
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 8,8-dimethoxyoctanoate?
The IUPAC name of methyl 8,8-dimethoxyoctanoate (CID 554817) is methyl 8,8-dimethoxyoctanoate.
What is the SMILES notation for methyl 8,8-dimethoxyoctanoate?
The canonical SMILES for methyl 8,8-dimethoxyoctanoate is COC(=O)CCCCCCC(OC)OC.
What is the InChIKey of methyl 8,8-dimethoxyoctanoate?
The InChIKey is BYAKBTBKBLTLPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O4/c1-13-10(12)8-6-4-5-7-9-11(14-2)15-3/h11H,4-9H2,1-3H3.
What are the key properties of methyl 8,8-dimethoxyoctanoate?
methyl 8,8-dimethoxyoctanoate has a molecular weight of 218.29 g/mol, XLogP of 2.12, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8,8-dimethoxyoctanoate is sourced from PubChem (CID 554817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).