2-(3-propylphenyl)propanal

C12H16O — CID 105436614

IUPAC2-(3-propylphenyl)propanal
SMILESCCCc1cccc(C(C)C=O)c1
InChIInChI=1S/C12H16O/c1-3-5-11-6-4-7-12(8-11)10(2)9-13/h4,6-10H,3,5H2,1-2H3
InChIKeyIALSUVKJMDQOFU-UHFFFAOYSA-N
MW176.26 g/mol
LogP2.94
Rot. Bonds4

About 2-(3-propylphenyl)propanal

2-(3-propylphenyl)propanal (PubChem CID 105436614) has the molecular formula C12H16O and a molecular weight of 176.26 g/mol. Its IUPAC name is 2-(3-propylphenyl)propanal.

Molecular Properties

Compound Name2-(3-propylphenyl)propanal
PubChem CID105436614
Molecular FormulaC12H16O
Molecular Weight176.26 g/mol
Exact Mass176.12
IUPAC Name2-(3-propylphenyl)propanal
SMILESCCCc1cccc(C(C)C=O)c1
InChIInChI=1S/C12H16O/c1-3-5-11-6-4-7-12(8-11)10(2)9-13/h4,6-10H,3,5H2,1-2H3
InChIKeyIALSUVKJMDQOFU-UHFFFAOYSA-N
XLogP2.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(2-methylpropyl)phenyl]propanal
CID 105444490
2-(3-benzylphenyl)propanal
CID 14882415
1-(3-propylphenyl)ethanamine
CID 116543909
N-methyl-1-(3-propylphenyl)ethanamine
CID 59900502
1-(3-chlorobutan-2-yl)-3-propylbenzene
CID 116545543
N-ethyl-2-methyl-3-(3-propylphenyl)butan-1-amine
CID 116546427
(2R)-2-(3-methylphenyl)propanal
CID 15372593
(2S)-2-(3-methylphenyl)propanal
CID 124547254
2-methyl-3-(3-propylphenyl)butan-1-amine
CID 116546394
N-[1-(3-propylphenyl)ethyl]propan-1-amine
CID 116544021
2-(3-fluorophenyl)propanal
CID 20610109
2-(3-propylphenyl)butanoic acid
CID 116545486

Frequently Asked Questions

What is the IUPAC name of 2-(3-propylphenyl)propanal?
The IUPAC name of 2-(3-propylphenyl)propanal (CID 105436614) is 2-(3-propylphenyl)propanal.
What is the SMILES notation for 2-(3-propylphenyl)propanal?
The canonical SMILES for 2-(3-propylphenyl)propanal is CCCc1cccc(C(C)C=O)c1.
What is the InChIKey of 2-(3-propylphenyl)propanal?
The InChIKey is IALSUVKJMDQOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O/c1-3-5-11-6-4-7-12(8-11)10(2)9-13/h4,6-10H,3,5H2,1-2H3.
What are the key properties of 2-(3-propylphenyl)propanal?
2-(3-propylphenyl)propanal has a molecular weight of 176.26 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-propylphenyl)propanal is sourced from PubChem (CID 105436614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).