4-pentylbenzaldehyde

C12H16O — CID 23290

IUPAC4-pentylbenzaldehyde
SMILESCCCCCc1ccc(C=O)cc1
InChIInChI=1S/C12H16O/c1-2-3-4-5-11-6-8-12(10-13)9-7-11/h6-10H,2-5H2,1H3
InChIKeyNQVZPRUSNWNSQH-UHFFFAOYSA-N
MW176.26 g/mol
LogP3.23
Rot. Bonds5

About 4-pentylbenzaldehyde

4-pentylbenzaldehyde (PubChem CID 23290) has the molecular formula C12H16O and a molecular weight of 176.26 g/mol. Its IUPAC name is 4-pentylbenzaldehyde.

Molecular Properties

Compound Name4-pentylbenzaldehyde
PubChem CID23290
Molecular FormulaC12H16O
Molecular Weight176.26 g/mol
Exact Mass176.12
IUPAC Name4-pentylbenzaldehyde
SMILESCCCCCc1ccc(C=O)cc1
InChIInChI=1S/C12H16O/c1-2-3-4-5-11-6-8-12(10-13)9-7-11/h6-10H,2-5H2,1H3
InChIKeyNQVZPRUSNWNSQH-UHFFFAOYSA-N
XLogP3.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-pentylbenzaldehyde?
The IUPAC name of 4-pentylbenzaldehyde (CID 23290) is 4-pentylbenzaldehyde.
What is the SMILES notation for 4-pentylbenzaldehyde?
The canonical SMILES for 4-pentylbenzaldehyde is CCCCCc1ccc(C=O)cc1.
What is the InChIKey of 4-pentylbenzaldehyde?
The InChIKey is NQVZPRUSNWNSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O/c1-2-3-4-5-11-6-8-12(10-13)9-7-11/h6-10H,2-5H2,1H3.
What are the key properties of 4-pentylbenzaldehyde?
4-pentylbenzaldehyde has a molecular weight of 176.26 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentylbenzaldehyde is sourced from PubChem (CID 23290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).