3-(3-oxopropoxy)benzaldehyde

C10H10O3 — CID 63040628

IUPAC3-(3-oxopropoxy)benzaldehyde
SMILESO=CCCOc1cccc(C=O)c1
InChIInChI=1S/C10H10O3/c11-5-2-6-13-10-4-1-3-9(7-10)8-12/h1,3-5,7-8H,2,6H2
InChIKeySIJUJJNKUPYCDS-UHFFFAOYSA-N
MW178.19 g/mol
LogP1.47
Rot. Bonds5

About 3-(3-oxopropoxy)benzaldehyde

3-(3-oxopropoxy)benzaldehyde (PubChem CID 63040628) has the molecular formula C10H10O3 and a molecular weight of 178.19 g/mol. Its IUPAC name is 3-(3-oxopropoxy)benzaldehyde.

Molecular Properties

Compound Name3-(3-oxopropoxy)benzaldehyde
PubChem CID63040628
Molecular FormulaC10H10O3
Molecular Weight178.19 g/mol
Exact Mass178.06
IUPAC Name3-(3-oxopropoxy)benzaldehyde
SMILESO=CCCOc1cccc(C=O)c1
InChIInChI=1S/C10H10O3/c11-5-2-6-13-10-4-1-3-9(7-10)8-12/h1,3-5,7-8H,2,6H2
InChIKeySIJUJJNKUPYCDS-UHFFFAOYSA-N
XLogP1.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-butoxybenzaldehyde;ethane
CID 91380350
3-(3-chlorophenoxy)propanal
CID 63040616
3-(3-hydroxyphenoxy)propanal
CID 84765037
3-(3,3-difluoropropoxy)benzaldehyde
CID 83854624
3-(2-methylsulfanyloxyethoxy)benzaldehyde
CID 143732279
3-(3,3,3-trifluoropropoxy)benzaldehyde
CID 21071509
3-(fluoromethoxy)benzaldehyde
CID 22718686
3-(2-thiophen-2-ylethoxy)benzaldehyde
CID 63775498
methanamine;3-(2-oxoethoxy)benzaldehyde
CID 169139038
3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzaldehyde
CID 87722471
3-[4-(dimethylamino)butoxy]benzaldehyde
CID 50874377
3-[2-(2-methylphenoxy)ethoxy]benzaldehyde
CID 2295834

Frequently Asked Questions

What is the IUPAC name of 3-(3-oxopropoxy)benzaldehyde?
The IUPAC name of 3-(3-oxopropoxy)benzaldehyde (CID 63040628) is 3-(3-oxopropoxy)benzaldehyde.
What is the SMILES notation for 3-(3-oxopropoxy)benzaldehyde?
The canonical SMILES for 3-(3-oxopropoxy)benzaldehyde is O=CCCOc1cccc(C=O)c1.
What is the InChIKey of 3-(3-oxopropoxy)benzaldehyde?
The InChIKey is SIJUJJNKUPYCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O3/c11-5-2-6-13-10-4-1-3-9(7-10)8-12/h1,3-5,7-8H,2,6H2.
What are the key properties of 3-(3-oxopropoxy)benzaldehyde?
3-(3-oxopropoxy)benzaldehyde has a molecular weight of 178.19 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxopropoxy)benzaldehyde is sourced from PubChem (CID 63040628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).