[3-(3-ethoxy-3-oxopropyl)phenyl] oxolane-3-carboxylate

C16H20O5 — CID 175573902

IUPAC[3-(3-ethoxy-3-oxopropyl)phenyl] oxolane-3-carboxylate
SMILESCCOC(=O)CCc1cccc(OC(=O)C2CCOC2)c1
InChIInChI=1S/C16H20O5/c1-2-20-15(17)7-6-12-4-3-5-14(10-12)21-16(18)13-8-9-19-11-13/h3-5,10,13H,2,6-9,11H2,1H3
InChIKeyWCWOGWJRRJEWPL-UHFFFAOYSA-N
MW292.33 g/mol
LogP2.12
Rot. Bonds6

About [3-(3-ethoxy-3-oxopropyl)phenyl] oxolane-3-carboxylate

[3-(3-ethoxy-3-oxopropyl)phenyl] oxolane-3-carboxylate (PubChem CID 175573902) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is [3-(3-ethoxy-3-oxopropyl)phenyl] oxolane-3-carboxylate.

Molecular Properties

Compound Name[3-(3-ethoxy-3-oxopropyl)phenyl] oxolane-3-carboxylate
PubChem CID175573902
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Name[3-(3-ethoxy-3-oxopropyl)phenyl] oxolane-3-carboxylate
SMILESCCOC(=O)CCc1cccc(OC(=O)C2CCOC2)c1
InChIInChI=1S/C16H20O5/c1-2-20-15(17)7-6-12-4-3-5-14(10-12)21-16(18)13-8-9-19-11-13/h3-5,10,13H,2,6-9,11H2,1H3
InChIKeyWCWOGWJRRJEWPL-UHFFFAOYSA-N
XLogP2.12
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[3-(3-ethoxy-3-oxopropyl)phenyl]propanoate
CID 69039070
oxolan-3-yl 3-(3-aminophenyl)propanoate
CID 80700797
tert-butyl 2-[3-(3-ethoxy-3-oxopropyl)phenoxy]-2-methylpropanoate
CID 18766548
(3R)-N-methyl-N-[(3-propan-2-yloxyphenyl)methyl]oxolane-3-carboxamide
CID 97244220
ethyl 3-(3-propan-2-ylphenyl)propanoate
CID 59134593
ethyl 4-[3-(4-ethoxy-4-oxobutyl)phenyl]butanoate
CID 86073242
[3-(3-ethylphenoxy)azetidin-1-yl]-[(3S)-oxolan-3-yl]methanone
CID 96578519
ethyl 2-(3-cyclopropyloxyphenyl)acetate
CID 114522675
1-O-ethyl 4-O-(3-methylphenyl) butanedioate
CID 91702415
(4-methylphenyl) 3-(3-methoxyphenyl)propanoate
CID 78829897
ethyl 3-[3-methyl-4-[[3-(2-morpholin-4-ylethoxy)phenyl]methoxy]phenyl]propanoate
CID 23136279
ethyl 4-[3-(trifluoromethoxy)phenyl]butanoate
CID 86728216

Frequently Asked Questions

What is the IUPAC name of [3-(3-ethoxy-3-oxopropyl)phenyl] oxolane-3-carboxylate?
The IUPAC name of [3-(3-ethoxy-3-oxopropyl)phenyl] oxolane-3-carboxylate (CID 175573902) is [3-(3-ethoxy-3-oxopropyl)phenyl] oxolane-3-carboxylate.
What is the SMILES notation for [3-(3-ethoxy-3-oxopropyl)phenyl] oxolane-3-carboxylate?
The canonical SMILES for [3-(3-ethoxy-3-oxopropyl)phenyl] oxolane-3-carboxylate is CCOC(=O)CCc1cccc(OC(=O)C2CCOC2)c1.
What is the InChIKey of [3-(3-ethoxy-3-oxopropyl)phenyl] oxolane-3-carboxylate?
The InChIKey is WCWOGWJRRJEWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O5/c1-2-20-15(17)7-6-12-4-3-5-14(10-12)21-16(18)13-8-9-19-11-13/h3-5,10,13H,2,6-9,11H2,1H3.
What are the key properties of [3-(3-ethoxy-3-oxopropyl)phenyl] oxolane-3-carboxylate?
[3-(3-ethoxy-3-oxopropyl)phenyl] oxolane-3-carboxylate has a molecular weight of 292.33 g/mol, XLogP of 2.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-ethoxy-3-oxopropyl)phenyl] oxolane-3-carboxylate is sourced from PubChem (CID 175573902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).