3-[3-[2-(oxolan-3-yloxy)ethoxy]phenyl]prop-2-enoic acid

C15H18O5 — CID 76998768

IUPAC3-[3-[2-(oxolan-3-yloxy)ethoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(OCCOC2CCOC2)c1
InChIInChI=1S/C15H18O5/c16-15(17)5-4-12-2-1-3-13(10-12)19-8-9-20-14-6-7-18-11-14/h1-5,10,14H,6-9,11H2,(H,16,17)
InChIKeyBWBFXIFQEXLZJP-UHFFFAOYSA-N
MW278.30 g/mol
LogP1.97
Rot. Bonds7

About 3-[3-[2-(oxolan-3-yloxy)ethoxy]phenyl]prop-2-enoic acid

3-[3-[2-(oxolan-3-yloxy)ethoxy]phenyl]prop-2-enoic acid (PubChem CID 76998768) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is 3-[3-[2-(oxolan-3-yloxy)ethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[2-(oxolan-3-yloxy)ethoxy]phenyl]prop-2-enoic acid
PubChem CID76998768
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name3-[3-[2-(oxolan-3-yloxy)ethoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(OCCOC2CCOC2)c1
InChIInChI=1S/C15H18O5/c16-15(17)5-4-12-2-1-3-13(10-12)19-8-9-20-14-6-7-18-11-14/h1-5,10,14H,6-9,11H2,(H,16,17)
InChIKeyBWBFXIFQEXLZJP-UHFFFAOYSA-N
XLogP1.97
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[3-[2-(oxolan-3-ylmethoxy)ethoxy]phenyl]prop-2-enoic acid
CID 76909687
3-[2-(oxolan-3-yloxy)ethoxy]benzoic acid
CID 63557403
(E)-3-[3-(oxan-3-yloxy)phenyl]prop-2-enoic acid
CID 107135195
(E)-3-[3-(2-formyloxyethoxy)phenyl]prop-2-enoic acid
CID 173454155
(E)-3-[3-[2-[cyclopropyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid
CID 109375428
3-(3-tridecoxyphenyl)prop-2-enoic acid
CID 139730309
3-(3-hexoxyphenyl)prop-2-enoic acid
CID 70242583
3-(3-butoxyphenyl)prop-2-enoic acid
CID 54374126
(E)-3-[3-(3,3-dimethylbutoxy)phenyl]prop-2-enoic acid
CID 94208108
3-[3-(2-cyclohexylsulfanylethoxy)phenyl]prop-2-enoic acid
CID 76908963
(E)-3-[3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]prop-2-enoic acid
CID 39102881
3-[3-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22683970

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(oxolan-3-yloxy)ethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[2-(oxolan-3-yloxy)ethoxy]phenyl]prop-2-enoic acid (CID 76998768) is 3-[3-[2-(oxolan-3-yloxy)ethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[2-(oxolan-3-yloxy)ethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[2-(oxolan-3-yloxy)ethoxy]phenyl]prop-2-enoic acid is O=C(O)C=Cc1cccc(OCCOC2CCOC2)c1.
What is the InChIKey of 3-[3-[2-(oxolan-3-yloxy)ethoxy]phenyl]prop-2-enoic acid?
The InChIKey is BWBFXIFQEXLZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O5/c16-15(17)5-4-12-2-1-3-13(10-12)19-8-9-20-14-6-7-18-11-14/h1-5,10,14H,6-9,11H2,(H,16,17).
What are the key properties of 3-[3-[2-(oxolan-3-yloxy)ethoxy]phenyl]prop-2-enoic acid?
3-[3-[2-(oxolan-3-yloxy)ethoxy]phenyl]prop-2-enoic acid has a molecular weight of 278.30 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(oxolan-3-yloxy)ethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76998768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).