3-(3-chlorophenoxy)propanal

C9H9ClO2 — CID 63040616

IUPAC3-(3-chlorophenoxy)propanal
SMILESO=CCCOc1cccc(Cl)c1
InChIInChI=1S/C9H9ClO2/c10-8-3-1-4-9(7-8)12-6-2-5-11/h1,3-5,7H,2,6H2
InChIKeyXAXSNUAYWQZHHY-UHFFFAOYSA-N
MW184.62 g/mol
LogP2.31
Rot. Bonds4

About 3-(3-chlorophenoxy)propanal

3-(3-chlorophenoxy)propanal (PubChem CID 63040616) has the molecular formula C9H9ClO2 and a molecular weight of 184.62 g/mol. Its IUPAC name is 3-(3-chlorophenoxy)propanal.

Molecular Properties

Compound Name3-(3-chlorophenoxy)propanal
PubChem CID63040616
Molecular FormulaC9H9ClO2
Molecular Weight184.62 g/mol
Exact Mass184.03
IUPAC Name3-(3-chlorophenoxy)propanal
SMILESO=CCCOc1cccc(Cl)c1
InChIInChI=1S/C9H9ClO2/c10-8-3-1-4-9(7-8)12-6-2-5-11/h1,3-5,7H,2,6H2
InChIKeyXAXSNUAYWQZHHY-UHFFFAOYSA-N
XLogP2.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.62
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(3-oxopropoxy)benzaldehyde
CID 63040628
3-(3-hydroxyphenoxy)propanal
CID 84765037
1-chloro-3-(3-phenoxypropoxy)benzene
CID 60665433
1-chloro-3-(5-chloropentoxy)benzene
CID 43348402
3-(3-chlorophenoxy)propanamide
CID 23512799
CID 131885829
CID 131885829
3-(3-chlorophenoxy)propan-1-amine;ethane
CID 156874591
1-(8-bromooctoxy)-3-chlorobenzene
CID 131871951
5-(3-chlorophenoxy)pentan-2-one
CID 62030286
1-(bromomethoxy)-3-chlorobenzene
CID 22961199
5-(3-chlorophenoxy)pentanehydrazide
CID 63575491
2-[2-(3-chlorophenoxy)ethoxy]ethanol
CID 10443322

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenoxy)propanal?
The IUPAC name of 3-(3-chlorophenoxy)propanal (CID 63040616) is 3-(3-chlorophenoxy)propanal.
What is the SMILES notation for 3-(3-chlorophenoxy)propanal?
The canonical SMILES for 3-(3-chlorophenoxy)propanal is O=CCCOc1cccc(Cl)c1.
What is the InChIKey of 3-(3-chlorophenoxy)propanal?
The InChIKey is XAXSNUAYWQZHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO2/c10-8-3-1-4-9(7-8)12-6-2-5-11/h1,3-5,7H,2,6H2.
What are the key properties of 3-(3-chlorophenoxy)propanal?
3-(3-chlorophenoxy)propanal has a molecular weight of 184.62 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenoxy)propanal is sourced from PubChem (CID 63040616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).