methyl 4-[2-[2-(oxolan-2-yloxy)ethoxy]ethoxy]benzoate

C16H22O6 — CID 102002140

IUPACmethyl 4-[2-[2-(oxolan-2-yloxy)ethoxy]ethoxy]benzoate
SMILESCOC(=O)c1ccc(OCCOCCOC2CCCO2)cc1
InChIInChI=1S/C16H22O6/c1-18-16(17)13-4-6-14(7-5-13)20-11-9-19-10-12-22-15-3-2-8-21-15/h4-7,15H,2-3,8-12H2,1H3
InChIKeyBHTNBRHAEDCULQ-UHFFFAOYSA-N
MW310.35 g/mol
LogP2.02
Rot. Bonds9

About methyl 4-[2-[2-(oxolan-2-yloxy)ethoxy]ethoxy]benzoate

methyl 4-[2-[2-(oxolan-2-yloxy)ethoxy]ethoxy]benzoate (PubChem CID 102002140) has the molecular formula C16H22O6 and a molecular weight of 310.35 g/mol. Its IUPAC name is methyl 4-[2-[2-(oxolan-2-yloxy)ethoxy]ethoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[2-(oxolan-2-yloxy)ethoxy]ethoxy]benzoate
PubChem CID102002140
Molecular FormulaC16H22O6
Molecular Weight310.35 g/mol
Exact Mass310.14
IUPAC Namemethyl 4-[2-[2-(oxolan-2-yloxy)ethoxy]ethoxy]benzoate
SMILESCOC(=O)c1ccc(OCCOCCOC2CCCO2)cc1
InChIInChI=1S/C16H22O6/c1-18-16(17)13-4-6-14(7-5-13)20-11-9-19-10-12-22-15-3-2-8-21-15/h4-7,15H,2-3,8-12H2,1H3
InChIKeyBHTNBRHAEDCULQ-UHFFFAOYSA-N
XLogP2.02
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Methyl anisate
CID 8499
Ethyl anisate
CID 60979
Picein
CID 92123
Ethyl 4-ethoxybenzoate
CID 90232
4-Ethoxybenzoic acid
CID 12093
1,3-Bis(4-carboxyphenoxy)propane
CID 68610
4-(Octyloxy)benzoic acid
CID 17231
p-Anisic anhydride
CID 69928
4-(Hexyloxy)benzoic acid
CID 70834
4-Propoxybenzoic Acid
CID 138500
4-(((2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)benzaldehyde
CID 7573800
4-Hydroxybenzoic acid glucoside
CID 3320872

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[2-(oxolan-2-yloxy)ethoxy]ethoxy]benzoate?
The IUPAC name of methyl 4-[2-[2-(oxolan-2-yloxy)ethoxy]ethoxy]benzoate (CID 102002140) is methyl 4-[2-[2-(oxolan-2-yloxy)ethoxy]ethoxy]benzoate.
What is the SMILES notation for methyl 4-[2-[2-(oxolan-2-yloxy)ethoxy]ethoxy]benzoate?
The canonical SMILES for methyl 4-[2-[2-(oxolan-2-yloxy)ethoxy]ethoxy]benzoate is COC(=O)c1ccc(OCCOCCOC2CCCO2)cc1.
What is the InChIKey of methyl 4-[2-[2-(oxolan-2-yloxy)ethoxy]ethoxy]benzoate?
The InChIKey is BHTNBRHAEDCULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O6/c1-18-16(17)13-4-6-14(7-5-13)20-11-9-19-10-12-22-15-3-2-8-21-15/h4-7,15H,2-3,8-12H2,1H3.
What are the key properties of methyl 4-[2-[2-(oxolan-2-yloxy)ethoxy]ethoxy]benzoate?
methyl 4-[2-[2-(oxolan-2-yloxy)ethoxy]ethoxy]benzoate has a molecular weight of 310.35 g/mol, XLogP of 2.02, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[2-(oxolan-2-yloxy)ethoxy]ethoxy]benzoate is sourced from PubChem (CID 102002140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).