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

C16H20O5 — CID 76909687

IUPAC3-[3-[2-(oxolan-3-ylmethoxy)ethoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(OCCOCC2CCOC2)c1
InChIInChI=1S/C16H20O5/c17-16(18)5-4-13-2-1-3-15(10-13)21-9-8-20-12-14-6-7-19-11-14/h1-5,10,14H,6-9,11-12H2,(H,17,18)
InChIKeySQYXUJWKYUOQIH-UHFFFAOYSA-N
MW292.33 g/mol
LogP2.22
Rot. Bonds8

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

3-[3-[2-(oxolan-3-ylmethoxy)ethoxy]phenyl]prop-2-enoic acid (PubChem CID 76909687) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is 3-[3-[2-(oxolan-3-ylmethoxy)ethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[2-(oxolan-3-ylmethoxy)ethoxy]phenyl]prop-2-enoic acid
PubChem CID76909687
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Name3-[3-[2-(oxolan-3-ylmethoxy)ethoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(OCCOCC2CCOC2)c1
InChIInChI=1S/C16H20O5/c17-16(18)5-4-13-2-1-3-15(10-13)21-9-8-20-12-14-6-7-19-11-14/h1-5,10,14H,6-9,11-12H2,(H,17,18)
InChIKeySQYXUJWKYUOQIH-UHFFFAOYSA-N
XLogP2.22
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.22
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-yloxy)ethoxy]phenyl]prop-2-enoic acid
CID 76998768
3-[3-bromo-4-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 76983070
(E)-3-[3-(2-formyloxyethoxy)phenyl]prop-2-enoic acid
CID 173454155
(E)-3-[3-(oxan-3-yloxy)phenyl]prop-2-enoic acid
CID 107135195
(E)-3-[3-[2-[cyclopropyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid
CID 109375428
3-(3-butoxyphenyl)prop-2-enoic acid
CID 54374126
(E)-3-[3-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 29018379
3-[3-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]prop-2-enoic acid
CID 76905204
(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-fluoro-2-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 112614259
(E)-3-[2-chloro-6-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 113277042

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(oxolan-3-ylmethoxy)ethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[2-(oxolan-3-ylmethoxy)ethoxy]phenyl]prop-2-enoic acid (CID 76909687) is 3-[3-[2-(oxolan-3-ylmethoxy)ethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[2-(oxolan-3-ylmethoxy)ethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[2-(oxolan-3-ylmethoxy)ethoxy]phenyl]prop-2-enoic acid is O=C(O)C=Cc1cccc(OCCOCC2CCOC2)c1.
What is the InChIKey of 3-[3-[2-(oxolan-3-ylmethoxy)ethoxy]phenyl]prop-2-enoic acid?
The InChIKey is SQYXUJWKYUOQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O5/c17-16(18)5-4-13-2-1-3-15(10-13)21-9-8-20-12-14-6-7-19-11-14/h1-5,10,14H,6-9,11-12H2,(H,17,18).
What are the key properties of 3-[3-[2-(oxolan-3-ylmethoxy)ethoxy]phenyl]prop-2-enoic acid?
3-[3-[2-(oxolan-3-ylmethoxy)ethoxy]phenyl]prop-2-enoic acid has a molecular weight of 292.33 g/mol, XLogP of 2.22, 8 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-ylmethoxy)ethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76909687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).