2-ethyl-5-propan-2-ylbenzaldehyde

C12H16O — CID 105436611

IUPAC2-ethyl-5-propan-2-ylbenzaldehyde
SMILESCCc1ccc(C(C)C)cc1C=O
InChIInChI=1S/C12H16O/c1-4-10-5-6-11(9(2)3)7-12(10)8-13/h5-9H,4H2,1-3H3
InChIKeySKCCOCQOVIZZEL-UHFFFAOYSA-N
MW176.26 g/mol
LogP3.18
Rot. Bonds3

About 2-ethyl-5-propan-2-ylbenzaldehyde

2-ethyl-5-propan-2-ylbenzaldehyde (PubChem CID 105436611) has the molecular formula C12H16O and a molecular weight of 176.26 g/mol. Its IUPAC name is 2-ethyl-5-propan-2-ylbenzaldehyde.

Molecular Properties

Compound Name2-ethyl-5-propan-2-ylbenzaldehyde
PubChem CID105436611
Molecular FormulaC12H16O
Molecular Weight176.26 g/mol
Exact Mass176.12
IUPAC Name2-ethyl-5-propan-2-ylbenzaldehyde
SMILESCCc1ccc(C(C)C)cc1C=O
InChIInChI=1S/C12H16O/c1-4-10-5-6-11(9(2)3)7-12(10)8-13/h5-9H,4H2,1-3H3
InChIKeySKCCOCQOVIZZEL-UHFFFAOYSA-N
XLogP3.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-propan-2-ylbenzaldehyde?
The IUPAC name of 2-ethyl-5-propan-2-ylbenzaldehyde (CID 105436611) is 2-ethyl-5-propan-2-ylbenzaldehyde.
What is the SMILES notation for 2-ethyl-5-propan-2-ylbenzaldehyde?
The canonical SMILES for 2-ethyl-5-propan-2-ylbenzaldehyde is CCc1ccc(C(C)C)cc1C=O.
What is the InChIKey of 2-ethyl-5-propan-2-ylbenzaldehyde?
The InChIKey is SKCCOCQOVIZZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O/c1-4-10-5-6-11(9(2)3)7-12(10)8-13/h5-9H,4H2,1-3H3.
What are the key properties of 2-ethyl-5-propan-2-ylbenzaldehyde?
2-ethyl-5-propan-2-ylbenzaldehyde has a molecular weight of 176.26 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-propan-2-ylbenzaldehyde is sourced from PubChem (CID 105436611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).