(4-formyl-2,5-dimethylphenyl) propanoate

C12H14O3 — CID 91452363

IUPAC(4-formyl-2,5-dimethylphenyl) propanoate
SMILESCCC(=O)Oc1cc(C)c(C=O)cc1C
InChIInChI=1S/C12H14O3/c1-4-12(14)15-11-6-8(2)10(7-13)5-9(11)3/h5-7H,4H2,1-3H3
InChIKeyBHKSWIFWRYSFBP-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.43
Rot. Bonds3

About (4-formyl-2,5-dimethylphenyl) propanoate

(4-formyl-2,5-dimethylphenyl) propanoate (PubChem CID 91452363) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is (4-formyl-2,5-dimethylphenyl) propanoate.

Molecular Properties

Compound Name(4-formyl-2,5-dimethylphenyl) propanoate
PubChem CID91452363
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name(4-formyl-2,5-dimethylphenyl) propanoate
SMILESCCC(=O)Oc1cc(C)c(C=O)cc1C
InChIInChI=1S/C12H14O3/c1-4-12(14)15-11-6-8(2)10(7-13)5-9(11)3/h5-7H,4H2,1-3H3
InChIKeyBHKSWIFWRYSFBP-UHFFFAOYSA-N
XLogP2.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Etretinate
CID 5282375
1-(4-(Acetyloxy)-3-((acetyloxy)methyl)phenyl)ethanone
CID 154871
6-Methoxy-2-naphthaldehyde
CID 76991
Benzaldehyde, 4-(acetyloxy)-
CID 70144
3-(3-methoxyphenyl)-6-methyl-2H-chromen-2-one
CID 44622873
4-Methoxy-1-naphthaldehyde
CID 85217
2-oxo-2H-chromene-6-carbaldehyde
CID 2735831
2,2-dimethyl-2H-chromene-6-carbaldehyde
CID 10877889
Methyl 2,4-diacetyloxy-3,6-dimethylbenzoate
CID 877972
1(3H)-Isobenzofuranone, 4-methoxy-5-methyl-6-((3-methyl-2-butenyl)oxy)-
CID 176955
1-(2,3-Dihydro-5-benzofuranyl)ethanone
CID 145220
2,3-Dihydrobenzofuran-5-carboxaldehyde
CID 735901

Frequently Asked Questions

What is the IUPAC name of (4-formyl-2,5-dimethylphenyl) propanoate?
The IUPAC name of (4-formyl-2,5-dimethylphenyl) propanoate (CID 91452363) is (4-formyl-2,5-dimethylphenyl) propanoate.
What is the SMILES notation for (4-formyl-2,5-dimethylphenyl) propanoate?
The canonical SMILES for (4-formyl-2,5-dimethylphenyl) propanoate is CCC(=O)Oc1cc(C)c(C=O)cc1C.
What is the InChIKey of (4-formyl-2,5-dimethylphenyl) propanoate?
The InChIKey is BHKSWIFWRYSFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-4-12(14)15-11-6-8(2)10(7-13)5-9(11)3/h5-7H,4H2,1-3H3.
What are the key properties of (4-formyl-2,5-dimethylphenyl) propanoate?
(4-formyl-2,5-dimethylphenyl) propanoate has a molecular weight of 206.24 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-formyl-2,5-dimethylphenyl) propanoate is sourced from PubChem (CID 91452363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).