ethyl 3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propanoate

C18H26O5 — CID 142646523

IUPACethyl 3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(OCCOC2CCCCO2)cc1
InChIInChI=1S/C18H26O5/c1-2-20-17(19)11-8-15-6-9-16(10-7-15)21-13-14-23-18-5-3-4-12-22-18/h6-7,9-10,18H,2-5,8,11-14H2,1H3
InChIKeyXSHZBXHQKYCDDD-UHFFFAOYSA-N
MW322.40 g/mol
LogP3.10
Rot. Bonds9

About ethyl 3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propanoate

ethyl 3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propanoate (PubChem CID 142646523) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is ethyl 3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propanoate
PubChem CID142646523
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Nameethyl 3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(OCCOC2CCCCO2)cc1
InChIInChI=1S/C18H26O5/c1-2-20-17(19)11-8-15-6-9-16(10-7-15)21-13-14-23-18-5-3-4-12-22-18/h6-7,9-10,18H,2-5,8,11-14H2,1H3
InChIKeyXSHZBXHQKYCDDD-UHFFFAOYSA-N
XLogP3.10
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]butan-1-amine
CID 67378314
ethyl 3-[4-(5-aminopentoxy)phenyl]propanoate
CID 162639923
ethyl 3-[4-(2-aminoethoxy)phenyl]propanoate;hydrochloride
CID 162639918
2-(2-phenoxyethoxy)oxane
CID 11736193
ethyl 2-[5-amino-2-[2-(oxan-2-yloxy)ethoxy]phenoxy]acetate
CID 59442440
3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]-3-oxopropanal
CID 137354800
4-O-[6-[4-ethoxy-2-[6-(oxan-2-yloxy)hexoxycarbonyl]phenoxy]hexyl] 1-O-[6-(4-methylphenoxy)hexyl] butanedioate
CID 58019605
[4-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]phenyl]-phenylmethanone
CID 165391674
methyl 4-[2-[2-(oxolan-2-yloxy)ethoxy]ethoxy]benzoate
CID 102002140
methyl 4-[12-(oxan-2-yloxy)dodecoxy]benzoate
CID 67066837
oxan-2-yl 3-phenylpropanoate
CID 10609743
ethyl 3-[4-[3-(azepan-1-yl)propoxy]phenyl]propanoate
CID 67547983

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propanoate?
The IUPAC name of ethyl 3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propanoate (CID 142646523) is ethyl 3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propanoate?
The canonical SMILES for ethyl 3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propanoate is CCOC(=O)CCc1ccc(OCCOC2CCCCO2)cc1.
What is the InChIKey of ethyl 3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propanoate?
The InChIKey is XSHZBXHQKYCDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O5/c1-2-20-17(19)11-8-15-6-9-16(10-7-15)21-13-14-23-18-5-3-4-12-22-18/h6-7,9-10,18H,2-5,8,11-14H2,1H3.
What are the key properties of ethyl 3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propanoate?
ethyl 3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propanoate has a molecular weight of 322.40 g/mol, XLogP of 3.10, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propanoate is sourced from PubChem (CID 142646523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).