ethyl 3-(2-methoxyethoxymethyl)-4-methylidenehexanoate

C13H24O4 — CID 57100272

IUPACethyl 3-(2-methoxyethoxymethyl)-4-methylidenehexanoate
SMILESC=C(CC)C(COCCOC)CC(=O)OCC
InChIInChI=1S/C13H24O4/c1-5-11(3)12(9-13(14)17-6-2)10-16-8-7-15-4/h12H,3,5-10H2,1-2,4H3
InChIKeyBVVWCIHRFHDEKQ-UHFFFAOYSA-N
MW244.33 g/mol
LogP2.18
Rot. Bonds10

About ethyl 3-(2-methoxyethoxymethyl)-4-methylidenehexanoate

ethyl 3-(2-methoxyethoxymethyl)-4-methylidenehexanoate (PubChem CID 57100272) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is ethyl 3-(2-methoxyethoxymethyl)-4-methylidenehexanoate.

Molecular Properties

Compound Nameethyl 3-(2-methoxyethoxymethyl)-4-methylidenehexanoate
PubChem CID57100272
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Nameethyl 3-(2-methoxyethoxymethyl)-4-methylidenehexanoate
SMILESC=C(CC)C(COCCOC)CC(=O)OCC
InChIInChI=1S/C13H24O4/c1-5-11(3)12(9-13(14)17-6-2)10-16-8-7-15-4/h12H,3,5-10H2,1-2,4H3
InChIKeyBVVWCIHRFHDEKQ-UHFFFAOYSA-N
XLogP2.18
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-methoxyethoxymethyl)-4-methylidenehexanoate?
The IUPAC name of ethyl 3-(2-methoxyethoxymethyl)-4-methylidenehexanoate (CID 57100272) is ethyl 3-(2-methoxyethoxymethyl)-4-methylidenehexanoate.
What is the SMILES notation for ethyl 3-(2-methoxyethoxymethyl)-4-methylidenehexanoate?
The canonical SMILES for ethyl 3-(2-methoxyethoxymethyl)-4-methylidenehexanoate is C=C(CC)C(COCCOC)CC(=O)OCC.
What is the InChIKey of ethyl 3-(2-methoxyethoxymethyl)-4-methylidenehexanoate?
The InChIKey is BVVWCIHRFHDEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4/c1-5-11(3)12(9-13(14)17-6-2)10-16-8-7-15-4/h12H,3,5-10H2,1-2,4H3.
What are the key properties of ethyl 3-(2-methoxyethoxymethyl)-4-methylidenehexanoate?
ethyl 3-(2-methoxyethoxymethyl)-4-methylidenehexanoate has a molecular weight of 244.33 g/mol, XLogP of 2.18, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-methoxyethoxymethyl)-4-methylidenehexanoate is sourced from PubChem (CID 57100272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).