propan-2-yl 2-(4-formylphenoxy)acetate

C12H14O4 — CID 23274286

IUPACpropan-2-yl 2-(4-formylphenoxy)acetate
SMILESCC(C)OC(=O)COc1ccc(C=O)cc1
InChIInChI=1S/C12H14O4/c1-9(2)16-12(14)8-15-11-5-3-10(7-13)4-6-11/h3-7,9H,8H2,1-2H3
InChIKeySIPMCPQKUMPVBW-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.83
Rot. Bonds5

About propan-2-yl 2-(4-formylphenoxy)acetate

propan-2-yl 2-(4-formylphenoxy)acetate (PubChem CID 23274286) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is propan-2-yl 2-(4-formylphenoxy)acetate.

Molecular Properties

Compound Namepropan-2-yl 2-(4-formylphenoxy)acetate
PubChem CID23274286
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Namepropan-2-yl 2-(4-formylphenoxy)acetate
SMILESCC(C)OC(=O)COc1ccc(C=O)cc1
InChIInChI=1S/C12H14O4/c1-9(2)16-12(14)8-15-11-5-3-10(7-13)4-6-11/h3-7,9H,8H2,1-2H3
InChIKeySIPMCPQKUMPVBW-UHFFFAOYSA-N
XLogP1.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(2-oxo-2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid
CID 53395726
propan-2-yl 2-phenoxyacetate
CID 11367560
[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate
CID 8733496
propan-2-yl 2-(4-phenylphenoxy)acetate
CID 2791913
tert-butyl 2-(4-formylphenoxy)acetate
CID 639902
propyl 2-(4-formylphenoxy)acetate
CID 17245126
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate
CID 2523575
propan-2-yl 2-[4-[(2-hydroxyphenyl)iminomethyl]phenoxy]acetate
CID 126194165
propan-2-yl 2-[4-[(3-hydroxyphenyl)iminomethyl]phenoxy]acetate
CID 126195598
propan-2-yl 2-(3,4-difluorophenoxy)acetate
CID 60730764
[(2R)-1-(3-bromoanilino)-1-oxopropan-2-yl] 2-(4-formylphenoxy)acetate
CID 8733486
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(4-formylphenoxy)acetate
CID 8849787

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(4-formylphenoxy)acetate?
The IUPAC name of propan-2-yl 2-(4-formylphenoxy)acetate (CID 23274286) is propan-2-yl 2-(4-formylphenoxy)acetate.
What is the SMILES notation for propan-2-yl 2-(4-formylphenoxy)acetate?
The canonical SMILES for propan-2-yl 2-(4-formylphenoxy)acetate is CC(C)OC(=O)COc1ccc(C=O)cc1.
What is the InChIKey of propan-2-yl 2-(4-formylphenoxy)acetate?
The InChIKey is SIPMCPQKUMPVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-9(2)16-12(14)8-15-11-5-3-10(7-13)4-6-11/h3-7,9H,8H2,1-2H3.
What are the key properties of propan-2-yl 2-(4-formylphenoxy)acetate?
propan-2-yl 2-(4-formylphenoxy)acetate has a molecular weight of 222.24 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(4-formylphenoxy)acetate is sourced from PubChem (CID 23274286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).