[5-(2-methoxyethoxy)-5-oxopentyl] 2-prop-2-enylhexanoate

C17H30O5 — CID 129012906

IUPAC[5-(2-methoxyethoxy)-5-oxopentyl] 2-prop-2-enylhexanoate
SMILESC=CCC(CCCC)C(=O)OCCCCC(=O)OCCOC
InChIInChI=1S/C17H30O5/c1-4-6-10-15(9-5-2)17(19)22-12-8-7-11-16(18)21-14-13-20-3/h5,15H,2,4,6-14H2,1,3H3
InChIKeyQEVABSNOTZGPPD-UHFFFAOYSA-N
MW314.42 g/mol
LogP3.27
Rot. Bonds14

About [5-(2-methoxyethoxy)-5-oxopentyl] 2-prop-2-enylhexanoate

[5-(2-methoxyethoxy)-5-oxopentyl] 2-prop-2-enylhexanoate (PubChem CID 129012906) has the molecular formula C17H30O5 and a molecular weight of 314.42 g/mol. Its IUPAC name is [5-(2-methoxyethoxy)-5-oxopentyl] 2-prop-2-enylhexanoate.

Molecular Properties

Compound Name[5-(2-methoxyethoxy)-5-oxopentyl] 2-prop-2-enylhexanoate
PubChem CID129012906
Molecular FormulaC17H30O5
Molecular Weight314.42 g/mol
Exact Mass314.21
IUPAC Name[5-(2-methoxyethoxy)-5-oxopentyl] 2-prop-2-enylhexanoate
SMILESC=CCC(CCCC)C(=O)OCCCCC(=O)OCCOC
InChIInChI=1S/C17H30O5/c1-4-6-10-15(9-5-2)17(19)22-12-8-7-11-16(18)21-14-13-20-3/h5,15H,2,4,6-14H2,1,3H3
InChIKeyQEVABSNOTZGPPD-UHFFFAOYSA-N
XLogP3.27
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [5-(2-methoxyethoxy)-5-oxopentyl] 2-prop-2-enylhexanoate?
The IUPAC name of [5-(2-methoxyethoxy)-5-oxopentyl] 2-prop-2-enylhexanoate (CID 129012906) is [5-(2-methoxyethoxy)-5-oxopentyl] 2-prop-2-enylhexanoate.
What is the SMILES notation for [5-(2-methoxyethoxy)-5-oxopentyl] 2-prop-2-enylhexanoate?
The canonical SMILES for [5-(2-methoxyethoxy)-5-oxopentyl] 2-prop-2-enylhexanoate is C=CCC(CCCC)C(=O)OCCCCC(=O)OCCOC.
What is the InChIKey of [5-(2-methoxyethoxy)-5-oxopentyl] 2-prop-2-enylhexanoate?
The InChIKey is QEVABSNOTZGPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O5/c1-4-6-10-15(9-5-2)17(19)22-12-8-7-11-16(18)21-14-13-20-3/h5,15H,2,4,6-14H2,1,3H3.
What are the key properties of [5-(2-methoxyethoxy)-5-oxopentyl] 2-prop-2-enylhexanoate?
[5-(2-methoxyethoxy)-5-oxopentyl] 2-prop-2-enylhexanoate has a molecular weight of 314.42 g/mol, XLogP of 3.27, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-methoxyethoxy)-5-oxopentyl] 2-prop-2-enylhexanoate is sourced from PubChem (CID 129012906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).