(E)-3-[3-[2-(1-ethoxypropan-2-yloxy)ethoxy]phenyl]prop-2-enoic acid

C16H22O5 — CID 103489625

IUPAC(E)-3-[3-[2-(1-ethoxypropan-2-yloxy)ethoxy]phenyl]prop-2-enoic acid
SMILESCCOCC(C)OCCOc1cccc(/C=C/C(=O)O)c1
InChIInChI=1S/C16H22O5/c1-3-19-12-13(2)20-9-10-21-15-6-4-5-14(11-15)7-8-16(17)18/h4-8,11,13H,3,9-10,12H2,1-2H3,(H,17,18)/b8-7+
InChIKeyIJQIOLBGAMXKKD-BQYQJAHWSA-N
MW294.35 g/mol
LogP2.60
Rot. Bonds10

About (E)-3-[3-[2-(1-ethoxypropan-2-yloxy)ethoxy]phenyl]prop-2-enoic acid

(E)-3-[3-[2-(1-ethoxypropan-2-yloxy)ethoxy]phenyl]prop-2-enoic acid (PubChem CID 103489625) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is (E)-3-[3-[2-(1-ethoxypropan-2-yloxy)ethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[2-(1-ethoxypropan-2-yloxy)ethoxy]phenyl]prop-2-enoic acid
PubChem CID103489625
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Name(E)-3-[3-[2-(1-ethoxypropan-2-yloxy)ethoxy]phenyl]prop-2-enoic acid
SMILESCCOCC(C)OCCOc1cccc(/C=C/C(=O)O)c1
InChIInChI=1S/C16H22O5/c1-3-19-12-13(2)20-9-10-21-15-6-4-5-14(11-15)7-8-16(17)18/h4-8,11,13H,3,9-10,12H2,1-2H3,(H,17,18)/b8-7+
InChIKeyIJQIOLBGAMXKKD-BQYQJAHWSA-N
XLogP2.60
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.60
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-butoxyphenyl)prop-2-enoic acid
CID 54374126
(E)-3-[3-[2-[2-ethoxyethyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid
CID 81038271
3-(3-tridecoxyphenyl)prop-2-enoic acid
CID 139730309
3-(3-hexoxyphenyl)prop-2-enoic acid
CID 70242583
3-[3-[2-[1-methoxypropan-2-yl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid
CID 76909405
(E)-3-[3-(2-formyloxyethoxy)phenyl]prop-2-enoic acid
CID 173454155
(E)-3-[3-(3,3-dimethylbutoxy)phenyl]prop-2-enoic acid
CID 94208108
(E)-3-[3-[2-(diethylamino)ethoxy]phenyl]prop-2-enoic acid
CID 42200566
(E)-3-[3-[2-[ethyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid
CID 94233033
3-[3-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22683970
3-[3-[2-[methyl(3-methylbutan-2-yl)amino]ethoxy]phenyl]prop-2-enoic acid
CID 76908294
2-[3-(2-carboxyethenyl)phenoxy]propanoic acid
CID 76914386

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[2-(1-ethoxypropan-2-yloxy)ethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[2-(1-ethoxypropan-2-yloxy)ethoxy]phenyl]prop-2-enoic acid (CID 103489625) is (E)-3-[3-[2-(1-ethoxypropan-2-yloxy)ethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[2-(1-ethoxypropan-2-yloxy)ethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[2-(1-ethoxypropan-2-yloxy)ethoxy]phenyl]prop-2-enoic acid is CCOCC(C)OCCOc1cccc(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[3-[2-(1-ethoxypropan-2-yloxy)ethoxy]phenyl]prop-2-enoic acid?
The InChIKey is IJQIOLBGAMXKKD-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H22O5/c1-3-19-12-13(2)20-9-10-21-15-6-4-5-14(11-15)7-8-16(17)18/h4-8,11,13H,3,9-10,12H2,1-2H3,(H,17,18)/b8-7+.
What are the key properties of (E)-3-[3-[2-(1-ethoxypropan-2-yloxy)ethoxy]phenyl]prop-2-enoic acid?
(E)-3-[3-[2-(1-ethoxypropan-2-yloxy)ethoxy]phenyl]prop-2-enoic acid has a molecular weight of 294.35 g/mol, XLogP of 2.60, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[2-(1-ethoxypropan-2-yloxy)ethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 103489625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).