methyl 8-(2-methoxyethoxymethoxy)-3-oxo-5-prop-1-en-2-yloctanoate

C16H28O6 — CID 11427079

IUPACmethyl 8-(2-methoxyethoxymethoxy)-3-oxo-5-prop-1-en-2-yloctanoate
SMILESC=C(C)C(CCCOCOCCOC)CC(=O)CC(=O)OC
InChIInChI=1S/C16H28O6/c1-13(2)14(10-15(17)11-16(18)20-4)6-5-7-21-12-22-9-8-19-3/h14H,1,5-12H2,2-4H3
InChIKeyRWLMHXQWOLBGQK-UHFFFAOYSA-N
MW316.39 g/mol
LogP2.12
Rot. Bonds14

About methyl 8-(2-methoxyethoxymethoxy)-3-oxo-5-prop-1-en-2-yloctanoate

methyl 8-(2-methoxyethoxymethoxy)-3-oxo-5-prop-1-en-2-yloctanoate (PubChem CID 11427079) has the molecular formula C16H28O6 and a molecular weight of 316.39 g/mol. Its IUPAC name is methyl 8-(2-methoxyethoxymethoxy)-3-oxo-5-prop-1-en-2-yloctanoate.

Molecular Properties

Compound Namemethyl 8-(2-methoxyethoxymethoxy)-3-oxo-5-prop-1-en-2-yloctanoate
PubChem CID11427079
Molecular FormulaC16H28O6
Molecular Weight316.39 g/mol
Exact Mass316.19
IUPAC Namemethyl 8-(2-methoxyethoxymethoxy)-3-oxo-5-prop-1-en-2-yloctanoate
SMILESC=C(C)C(CCCOCOCCOC)CC(=O)CC(=O)OC
InChIInChI=1S/C16H28O6/c1-13(2)14(10-15(17)11-16(18)20-4)6-5-7-21-12-22-9-8-19-3/h14H,1,5-12H2,2-4H3
InChIKeyRWLMHXQWOLBGQK-UHFFFAOYSA-N
XLogP2.12
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 8-(2-methoxyethoxymethoxy)-3-oxo-5-prop-1-en-2-yloctanoate 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-(2-methoxyethoxymethoxy)-3-oxo-5-prop-1-en-2-yloctanoate?
The IUPAC name of methyl 8-(2-methoxyethoxymethoxy)-3-oxo-5-prop-1-en-2-yloctanoate (CID 11427079) is methyl 8-(2-methoxyethoxymethoxy)-3-oxo-5-prop-1-en-2-yloctanoate.
What is the SMILES notation for methyl 8-(2-methoxyethoxymethoxy)-3-oxo-5-prop-1-en-2-yloctanoate?
The canonical SMILES for methyl 8-(2-methoxyethoxymethoxy)-3-oxo-5-prop-1-en-2-yloctanoate is C=C(C)C(CCCOCOCCOC)CC(=O)CC(=O)OC.
What is the InChIKey of methyl 8-(2-methoxyethoxymethoxy)-3-oxo-5-prop-1-en-2-yloctanoate?
The InChIKey is RWLMHXQWOLBGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O6/c1-13(2)14(10-15(17)11-16(18)20-4)6-5-7-21-12-22-9-8-19-3/h14H,1,5-12H2,2-4H3.
What are the key properties of methyl 8-(2-methoxyethoxymethoxy)-3-oxo-5-prop-1-en-2-yloctanoate?
methyl 8-(2-methoxyethoxymethoxy)-3-oxo-5-prop-1-en-2-yloctanoate has a molecular weight of 316.39 g/mol, XLogP of 2.12, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-(2-methoxyethoxymethoxy)-3-oxo-5-prop-1-en-2-yloctanoate is sourced from PubChem (CID 11427079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).