4-(3-oxopropyl)benzaldehyde

C10H10O2 — CID 12927813

IUPAC4-(3-oxopropyl)benzaldehyde
SMILESO=CCCc1ccc(C=O)cc1
InChIInChI=1S/C10H10O2/c11-7-1-2-9-3-5-10(8-12)6-4-9/h3-8H,1-2H2
InChIKeyRHBAFDCPGGFQLH-UHFFFAOYSA-N
MW162.19 g/mol
LogP1.63
Rot. Bonds4

About 4-(3-oxopropyl)benzaldehyde

4-(3-oxopropyl)benzaldehyde (PubChem CID 12927813) has the molecular formula C10H10O2 and a molecular weight of 162.19 g/mol. Its IUPAC name is 4-(3-oxopropyl)benzaldehyde.

Molecular Properties

Compound Name4-(3-oxopropyl)benzaldehyde
PubChem CID12927813
Molecular FormulaC10H10O2
Molecular Weight162.19 g/mol
Exact Mass162.07
IUPAC Name4-(3-oxopropyl)benzaldehyde
SMILESO=CCCc1ccc(C=O)cc1
InChIInChI=1S/C10H10O2/c11-7-1-2-9-3-5-10(8-12)6-4-9/h3-8H,1-2H2
InChIKeyRHBAFDCPGGFQLH-UHFFFAOYSA-N
XLogP1.63
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.19
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[6-(4-formylphenyl)hexyl]benzaldehyde
CID 174975156
4-[(3Z)-hexa-3,5-dienyl]benzaldehyde
CID 88908789
4-[2-fluoro-4-(3-oxopropyl)phenyl]benzaldehyde
CID 145122990
3-(4-chlorophenyl)propanal;dihydrochloride
CID 141114380
4-(2-methylsulfanylethyl)benzaldehyde
CID 174646405
4-[3,3-bis(sulfanyl)propyl]benzaldehyde
CID 57042412
4-(hydroxymethyl)benzaldehyde;[4-(hydroxymethyl)phenyl]methanol
CID 157111710
4-[2-(4-methoxyphenyl)ethyl]benzaldehyde
CID 20510517
ethane;4-pentylbenzaldehyde
CID 143882863
3-(4-formylphenyl)propanamide
CID 66485595
3-(4-chlorophenyl)propanal;ethane
CID 142069464
3-[4-(4-methylphenyl)phenyl]propanal
CID 145376842

Frequently Asked Questions

What is the IUPAC name of 4-(3-oxopropyl)benzaldehyde?
The IUPAC name of 4-(3-oxopropyl)benzaldehyde (CID 12927813) is 4-(3-oxopropyl)benzaldehyde.
What is the SMILES notation for 4-(3-oxopropyl)benzaldehyde?
The canonical SMILES for 4-(3-oxopropyl)benzaldehyde is O=CCCc1ccc(C=O)cc1.
What is the InChIKey of 4-(3-oxopropyl)benzaldehyde?
The InChIKey is RHBAFDCPGGFQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O2/c11-7-1-2-9-3-5-10(8-12)6-4-9/h3-8H,1-2H2.
What are the key properties of 4-(3-oxopropyl)benzaldehyde?
4-(3-oxopropyl)benzaldehyde has a molecular weight of 162.19 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-oxopropyl)benzaldehyde is sourced from PubChem (CID 12927813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).