ethyl 3-[ethoxy(methoxy)methyl]-4-methylidenehexanoate

C13H24O4 — CID 54021258

IUPACethyl 3-[ethoxy(methoxy)methyl]-4-methylidenehexanoate
SMILESC=C(CC)C(CC(=O)OCC)C(OC)OCC
InChIInChI=1S/C13H24O4/c1-6-10(4)11(9-12(14)16-7-2)13(15-5)17-8-3/h11,13H,4,6-9H2,1-3,5H3
InChIKeyKZBVQNIQKFZYQG-UHFFFAOYSA-N
MW244.33 g/mol
LogP2.53
Rot. Bonds9

About ethyl 3-[ethoxy(methoxy)methyl]-4-methylidenehexanoate

ethyl 3-[ethoxy(methoxy)methyl]-4-methylidenehexanoate (PubChem CID 54021258) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is ethyl 3-[ethoxy(methoxy)methyl]-4-methylidenehexanoate.

Molecular Properties

Compound Nameethyl 3-[ethoxy(methoxy)methyl]-4-methylidenehexanoate
PubChem CID54021258
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Nameethyl 3-[ethoxy(methoxy)methyl]-4-methylidenehexanoate
SMILESC=C(CC)C(CC(=O)OCC)C(OC)OCC
InChIInChI=1S/C13H24O4/c1-6-10(4)11(9-12(14)16-7-2)13(15-5)17-8-3/h11,13H,4,6-9H2,1-3,5H3
InChIKeyKZBVQNIQKFZYQG-UHFFFAOYSA-N
XLogP2.53
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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-[ethoxy(methoxy)methyl]-4-methylidenehexanoate?
The IUPAC name of ethyl 3-[ethoxy(methoxy)methyl]-4-methylidenehexanoate (CID 54021258) is ethyl 3-[ethoxy(methoxy)methyl]-4-methylidenehexanoate.
What is the SMILES notation for ethyl 3-[ethoxy(methoxy)methyl]-4-methylidenehexanoate?
The canonical SMILES for ethyl 3-[ethoxy(methoxy)methyl]-4-methylidenehexanoate is C=C(CC)C(CC(=O)OCC)C(OC)OCC.
What is the InChIKey of ethyl 3-[ethoxy(methoxy)methyl]-4-methylidenehexanoate?
The InChIKey is KZBVQNIQKFZYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4/c1-6-10(4)11(9-12(14)16-7-2)13(15-5)17-8-3/h11,13H,4,6-9H2,1-3,5H3.
What are the key properties of ethyl 3-[ethoxy(methoxy)methyl]-4-methylidenehexanoate?
ethyl 3-[ethoxy(methoxy)methyl]-4-methylidenehexanoate has a molecular weight of 244.33 g/mol, XLogP of 2.53, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[ethoxy(methoxy)methyl]-4-methylidenehexanoate is sourced from PubChem (CID 54021258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).