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 4-[12-(oxan-2-yloxy)dodecoxy]benzoate
CID 67066837
methyl 4-methylbenzoate;1-(4-methylphenyl)-3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propane-1,3-dione;1-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]ethanone
CID 159447558
[4-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]phenyl]-phenylmethanone
CID 165391674
methyl 4-[3-(oxolan-2-yl)propoxy]benzoate
CID 65158529
methyl 4-[(E)-4-[2-(oxan-2-yloxy)ethoxy]but-1-enyl]benzoate
CID 122582493
methyl 4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate
CID 104560522
2-[2-(2-phenoxyethoxy)ethoxy]oxane
CID 68537956
methyl 4-(ethylamino)-3-[2-(oxan-2-yloxy)ethoxy]benzoate
CID 126507881
3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]-3-oxopropanal
CID 137354800
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[2-[2-[(2R)-oxan-2-yl]oxyethoxy]ethoxy]phenyl]acetic acid
CID 68619436
2-[2-[2-[2-[4-[4-(4-methylphenyl)cyclohexyl]phenoxy]ethoxy]ethoxy]ethoxy]oxane
CID 143637417
2-[2-[2-(oxolan-2-yloxy)ethoxy]ethoxy]oxolane
CID 70907878

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).