3-[4-(2-oxo-2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid

C14H16O5 — CID 53395726

IUPAC3-[4-(2-oxo-2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid
SMILESCC(C)OC(=O)COc1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C14H16O5/c1-10(2)19-14(17)9-18-12-6-3-11(4-7-12)5-8-13(15)16/h3-8,10H,9H2,1-2H3,(H,15,16)
InChIKeyTZYNQCAAZSYGLM-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.11
Rot. Bonds6

About 3-[4-(2-oxo-2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid

3-[4-(2-oxo-2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid (PubChem CID 53395726) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is 3-[4-(2-oxo-2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(2-oxo-2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid
PubChem CID53395726
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Name3-[4-(2-oxo-2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid
SMILESCC(C)OC(=O)COc1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C14H16O5/c1-10(2)19-14(17)9-18-12-6-3-11(4-7-12)5-8-13(15)16/h3-8,10H,9H2,1-2H3,(H,15,16)
InChIKeyTZYNQCAAZSYGLM-UHFFFAOYSA-N
XLogP2.11
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(2-oxo-2-propan-2-yloxyethoxy)-2-pyridinyl]prop-2-enoic acid
CID 79799783
propan-2-yl 2-(4-formylphenoxy)acetate
CID 23274286
3-(4-ethoxyphenyl)prop-2-enoic acid;hydrochloride
CID 70257337
propan-2-yl 2-phenoxyacetate
CID 11367560
(E)-3-[4-[2-(methylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 29017777
propan-2-yl 2-(4-phenylphenoxy)acetate
CID 2791913
3-[4-[2-oxo-2-(pentan-3-ylamino)ethoxy]phenyl]prop-2-enoic acid
CID 76905164
3-(4-ethoxyphenyl)prop-2-enoic acid;2-phenylpropanoic acid
CID 70283324
(E)-3-[4-[4-[2-(hydroxyamino)-2-oxoethoxy]phenyl]phenyl]prop-2-enoic acid
CID 134394619
(E)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enoic acid
CID 29017813
(E)-3-[4-[2-(cyanomethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 29017763
propan-2-yl 2-[4-[(2-hydroxyphenyl)iminomethyl]phenoxy]acetate
CID 126194165

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-oxo-2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(2-oxo-2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid (CID 53395726) is 3-[4-(2-oxo-2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(2-oxo-2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(2-oxo-2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid is CC(C)OC(=O)COc1ccc(C=CC(=O)O)cc1.
What is the InChIKey of 3-[4-(2-oxo-2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid?
The InChIKey is TZYNQCAAZSYGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O5/c1-10(2)19-14(17)9-18-12-6-3-11(4-7-12)5-8-13(15)16/h3-8,10H,9H2,1-2H3,(H,15,16).
What are the key properties of 3-[4-(2-oxo-2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid?
3-[4-(2-oxo-2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid has a molecular weight of 264.28 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-oxo-2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 53395726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).