4-methylbenzaldehyde;methyl propanoate

C12H16O3 — CID 175066675

IUPAC4-methylbenzaldehyde;methyl propanoate
SMILESCCC(=O)OC.Cc1ccc(C=O)cc1
InChIInChI=1S/C8H8O.C4H8O2/c1-7-2-4-8(6-9)5-3-7;1-3-4(5)6-2/h2-6H,1H3;3H2,1-2H3
InChIKeyVRVSTFQUOFRNQV-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.38
Rot. Bonds2

About 4-methylbenzaldehyde;methyl propanoate

4-methylbenzaldehyde;methyl propanoate (PubChem CID 175066675) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 4-methylbenzaldehyde;methyl propanoate.

Molecular Properties

Compound Name4-methylbenzaldehyde;methyl propanoate
PubChem CID175066675
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name4-methylbenzaldehyde;methyl propanoate
SMILESCCC(=O)OC.Cc1ccc(C=O)cc1
InChIInChI=1S/C8H8O.C4H8O2/c1-7-2-4-8(6-9)5-3-7;1-3-4(5)6-2/h2-6H,1H3;3H2,1-2H3
InChIKeyVRVSTFQUOFRNQV-UHFFFAOYSA-N
XLogP2.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.38
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

methyl 3-(4-formylphenyl)propanoate
CID 11063253
sodium;hydride;4-methylbenzaldehyde
CID 173013137
formic acid;methyl propanoate
CID 161212628
4-methylbenzaldehyde;4-methylbenzoic acid;1,4-xylene
CID 20553533
(2Z)-4-methoxy-2-[(4-methylphenyl)methylidene]-4-oxobutanoic acid
CID 12735065
1-(4-formylphenyl)ethyl propanoate
CID 174338308
methyl 3-(4-formylanilino)propanoate
CID 21163305
benzaldehyde;diethylboranyl propanoate
CID 88818841
CID 87773794
CID 87773794
methyl 4-(5-formyl-2-methylphenyl)but-3-enoate
CID 170500810
4-[2-(4-methylphenyl)-2-oxoethoxy]benzaldehyde
CID 23408905
lithium;hydride;methyl propanoate
CID 174158387

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzaldehyde;methyl propanoate?
The IUPAC name of 4-methylbenzaldehyde;methyl propanoate (CID 175066675) is 4-methylbenzaldehyde;methyl propanoate.
What is the SMILES notation for 4-methylbenzaldehyde;methyl propanoate?
The canonical SMILES for 4-methylbenzaldehyde;methyl propanoate is CCC(=O)OC.Cc1ccc(C=O)cc1.
What is the InChIKey of 4-methylbenzaldehyde;methyl propanoate?
The InChIKey is VRVSTFQUOFRNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O.C4H8O2/c1-7-2-4-8(6-9)5-3-7;1-3-4(5)6-2/h2-6H,1H3;3H2,1-2H3.
What are the key properties of 4-methylbenzaldehyde;methyl propanoate?
4-methylbenzaldehyde;methyl propanoate has a molecular weight of 208.26 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzaldehyde;methyl propanoate is sourced from PubChem (CID 175066675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).