2-(2-methoxyethoxy)ethyl 3,5-bis(prop-2-ynoxy)benzoate

C18H20O6 — CID 138976530

IUPAC2-(2-methoxyethoxy)ethyl 3,5-bis(prop-2-ynoxy)benzoate
SMILESC#CCOc1cc(OCC#C)cc(C(=O)OCCOCCOC)c1
InChIInChI=1S/C18H20O6/c1-4-6-22-16-12-15(13-17(14-16)23-7-5-2)18(19)24-11-10-21-9-8-20-3/h1-2,12-14H,6-11H2,3H3
InChIKeyNMZLOSAJOAGEDE-UHFFFAOYSA-N
MW332.35 g/mol
LogP1.53
Rot. Bonds11

About 2-(2-methoxyethoxy)ethyl 3,5-bis(prop-2-ynoxy)benzoate

2-(2-methoxyethoxy)ethyl 3,5-bis(prop-2-ynoxy)benzoate (PubChem CID 138976530) has the molecular formula C18H20O6 and a molecular weight of 332.35 g/mol. Its IUPAC name is 2-(2-methoxyethoxy)ethyl 3,5-bis(prop-2-ynoxy)benzoate.

Molecular Properties

Compound Name2-(2-methoxyethoxy)ethyl 3,5-bis(prop-2-ynoxy)benzoate
PubChem CID138976530
Molecular FormulaC18H20O6
Molecular Weight332.35 g/mol
Exact Mass332.13
IUPAC Name2-(2-methoxyethoxy)ethyl 3,5-bis(prop-2-ynoxy)benzoate
SMILESC#CCOc1cc(OCC#C)cc(C(=O)OCCOCCOC)c1
InChIInChI=1S/C18H20O6/c1-4-6-22-16-12-15(13-17(14-16)23-7-5-2)18(19)24-11-10-21-9-8-20-3/h1-2,12-14H,6-11H2,3H3
InChIKeyNMZLOSAJOAGEDE-UHFFFAOYSA-N
XLogP1.53
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethoxy)ethyl 3,5-bis(prop-2-ynoxy)benzoate?
The IUPAC name of 2-(2-methoxyethoxy)ethyl 3,5-bis(prop-2-ynoxy)benzoate (CID 138976530) is 2-(2-methoxyethoxy)ethyl 3,5-bis(prop-2-ynoxy)benzoate.
What is the SMILES notation for 2-(2-methoxyethoxy)ethyl 3,5-bis(prop-2-ynoxy)benzoate?
The canonical SMILES for 2-(2-methoxyethoxy)ethyl 3,5-bis(prop-2-ynoxy)benzoate is C#CCOc1cc(OCC#C)cc(C(=O)OCCOCCOC)c1.
What is the InChIKey of 2-(2-methoxyethoxy)ethyl 3,5-bis(prop-2-ynoxy)benzoate?
The InChIKey is NMZLOSAJOAGEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O6/c1-4-6-22-16-12-15(13-17(14-16)23-7-5-2)18(19)24-11-10-21-9-8-20-3/h1-2,12-14H,6-11H2,3H3.
What are the key properties of 2-(2-methoxyethoxy)ethyl 3,5-bis(prop-2-ynoxy)benzoate?
2-(2-methoxyethoxy)ethyl 3,5-bis(prop-2-ynoxy)benzoate has a molecular weight of 332.35 g/mol, XLogP of 1.53, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethoxy)ethyl 3,5-bis(prop-2-ynoxy)benzoate is sourced from PubChem (CID 138976530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).