(3-formylphenyl)methyl propanoate

C11H12O3 — CID 121217637

IUPAC(3-formylphenyl)methyl propanoate
SMILESCCC(=O)OCc1cccc(C=O)c1
InChIInChI=1S/C11H12O3/c1-2-11(13)14-8-10-5-3-4-9(6-10)7-12/h3-7H,2,8H2,1H3
InChIKeyVAJCTBKTRURAQW-UHFFFAOYSA-N
MW192.21 g/mol
LogP1.95
Rot. Bonds4

About (3-formylphenyl)methyl propanoate

(3-formylphenyl)methyl propanoate (PubChem CID 121217637) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is (3-formylphenyl)methyl propanoate.

Molecular Properties

Compound Name(3-formylphenyl)methyl propanoate
PubChem CID121217637
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name(3-formylphenyl)methyl propanoate
SMILESCCC(=O)OCc1cccc(C=O)c1
InChIInChI=1S/C11H12O3/c1-2-11(13)14-8-10-5-3-4-9(6-10)7-12/h3-7H,2,8H2,1H3
InChIKeyVAJCTBKTRURAQW-UHFFFAOYSA-N
XLogP1.95
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-phenylphenyl)methyl propanoate
CID 67574989
(3-ethenylphenyl)methyl butanoate
CID 89419306
benzyl propanoate;hydrochloride
CID 140986165
3-[[3-[[3-[[3-[(3-formylphenyl)methoxymethyl]phenyl]methoxymethyl]phenyl]methoxymethyl]phenyl]methoxymethyl]benzaldehyde
CID 11028483
3-(ethylaminomethyl)benzaldehyde
CID 90105279
methyl (2S)-2-amino-3-(3-formylphenyl)propanoate
CID 123194061
[4-(aminomethyl)phenyl]methyl propanoate
CID 166101936
naphthalen-2-ylmethyl propanoate;hydrochloride
CID 174398920
3-(3-oxobutyl)benzaldehyde
CID 11137650
3-(2-oxoethyl)benzaldehyde
CID 54321672
(3-ethenylphenyl)methyl 2-isocyanoacetate
CID 164760854
3-[[3-[[3-[[3-[[3-[[3-(trimethylsilyloxymethyl)phenyl]methoxymethyl]phenyl]methoxymethyl]phenyl]methoxymethyl]phenyl]methoxymethyl]phenyl]methoxymethyl]benzaldehyde
CID 11104789

Frequently Asked Questions

What is the IUPAC name of (3-formylphenyl)methyl propanoate?
The IUPAC name of (3-formylphenyl)methyl propanoate (CID 121217637) is (3-formylphenyl)methyl propanoate.
What is the SMILES notation for (3-formylphenyl)methyl propanoate?
The canonical SMILES for (3-formylphenyl)methyl propanoate is CCC(=O)OCc1cccc(C=O)c1.
What is the InChIKey of (3-formylphenyl)methyl propanoate?
The InChIKey is VAJCTBKTRURAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3/c1-2-11(13)14-8-10-5-3-4-9(6-10)7-12/h3-7H,2,8H2,1H3.
What are the key properties of (3-formylphenyl)methyl propanoate?
(3-formylphenyl)methyl propanoate has a molecular weight of 192.21 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-formylphenyl)methyl propanoate is sourced from PubChem (CID 121217637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).