3-(4-pentan-3-ylphenyl)propanal

C14H20O — CID 117292920

IUPAC3-(4-pentan-3-ylphenyl)propanal
SMILESCCC(CC)c1ccc(CCC=O)cc1
InChIInChI=1S/C14H20O/c1-3-13(4-2)14-9-7-12(8-10-14)6-5-11-15/h7-11,13H,3-6H2,1-2H3
InChIKeyNQQABNKOAZCFST-UHFFFAOYSA-N
MW204.31 g/mol
LogP3.72
Rot. Bonds6

About 3-(4-pentan-3-ylphenyl)propanal

3-(4-pentan-3-ylphenyl)propanal (PubChem CID 117292920) has the molecular formula C14H20O and a molecular weight of 204.31 g/mol. Its IUPAC name is 3-(4-pentan-3-ylphenyl)propanal.

Molecular Properties

Compound Name3-(4-pentan-3-ylphenyl)propanal
PubChem CID117292920
Molecular FormulaC14H20O
Molecular Weight204.31 g/mol
Exact Mass204.15
IUPAC Name3-(4-pentan-3-ylphenyl)propanal
SMILESCCC(CC)c1ccc(CCC=O)cc1
InChIInChI=1S/C14H20O/c1-3-13(4-2)14-9-7-12(8-10-14)6-5-11-15/h7-11,13H,3-6H2,1-2H3
InChIKeyNQQABNKOAZCFST-UHFFFAOYSA-N
XLogP3.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.31
LogP ≤ 53.72
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

4-(4-aminophenyl)hexanal
CID 54258952
5-(4-methylphenyl)heptanal
CID 3023975
3-(3-heptan-3-ylphenyl)propanal
CID 155690788
3-(4-chlorophenyl)propanal;ethane
CID 142069464
3-[4-(4-methylphenyl)phenyl]propanal
CID 145376842
3-(4-tert-butylphenyl)propanal
CID 87303470
5-phenylheptanal
CID 22053894
4-(3-oxopropyl)benzaldehyde
CID 12927813
1-butyl-4-hex-5-en-3-ylbenzene
CID 83921804
3-[4-(difluoromethyl)-3-ethylphenyl]propanal
CID 118801356
3-(4-chlorophenyl)propanal;dihydrochloride
CID 141114380
(3R)-3-phenylpentanal
CID 12598589

Frequently Asked Questions

What is the IUPAC name of 3-(4-pentan-3-ylphenyl)propanal?
The IUPAC name of 3-(4-pentan-3-ylphenyl)propanal (CID 117292920) is 3-(4-pentan-3-ylphenyl)propanal.
What is the SMILES notation for 3-(4-pentan-3-ylphenyl)propanal?
The canonical SMILES for 3-(4-pentan-3-ylphenyl)propanal is CCC(CC)c1ccc(CCC=O)cc1.
What is the InChIKey of 3-(4-pentan-3-ylphenyl)propanal?
The InChIKey is NQQABNKOAZCFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O/c1-3-13(4-2)14-9-7-12(8-10-14)6-5-11-15/h7-11,13H,3-6H2,1-2H3.
What are the key properties of 3-(4-pentan-3-ylphenyl)propanal?
3-(4-pentan-3-ylphenyl)propanal has a molecular weight of 204.31 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-pentan-3-ylphenyl)propanal is sourced from PubChem (CID 117292920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).