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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Related Compounds

methyl 3,5-bis(prop-2-ynoxy)benzoate
CID 3566176
bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 5-(methylamino)benzene-1,3-dicarboxylate
CID 102205051
hexakis[2-[2-(2-methoxyethoxy)ethoxy]ethyl] heptacyclo[49.3.1.16,10.115,19.124,28.133,37.142,46]hexaconta-1(55),6(60),7,9,15(59),16,18,24(58),25,27,33,35,37(57),42,44,46(56),51,53-octadecaen-2,4,11,13,20,22,29,31,38,40,47,49-dodecayne-8,17,26,35,44,53-hexacarboxylate
CID 101145342
dimethyl 5-[2-[2-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethoxy]ethoxy]ethoxy]benzene-1,3-dicarboxylate
CID 57387038
2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 3,5-didodecoxybenzoate
CID 102270700
[2-[(3,5-didodecoxybenzoyl)oxymethyl]-3-prop-2-ynoxy-2-(prop-2-ynoxymethyl)propyl] 3,5-didodecoxybenzoate
CID 102114633
2-(2-methoxyethoxy)ethyl 6-[2-[6-[2-(2-methoxyethoxy)ethoxycarbonyl]naphthalen-2-yl]oxyethoxy]naphthalene-2-carboxylate
CID 143968517
2-(2-methoxyethoxy)ethyl 3-chloro-5-methylbenzoate
CID 176947358
dimethyl 5-(cyanomethoxy)benzene-1,3-dicarboxylate
CID 8536461
2-iodoethyl 3,5-dimethoxybenzoate
CID 21411148
2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 4-hydroxybenzoate
CID 158057497
[3,5-bis(prop-2-ynoxy)phenyl]methyl acetate
CID 59806471

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).