5-(4-tert-butyl-2,6-dimethylphenyl)pentanal

C17H26O — CID 98015684

IUPAC5-(4-tert-butyl-2,6-dimethylphenyl)pentanal
SMILESCc1cc(C(C)(C)C)cc(C)c1CCCCC=O
InChIInChI=1S/C17H26O/c1-13-11-15(17(3,4)5)12-14(2)16(13)9-7-6-8-10-18/h10-12H,6-9H2,1-5H3
InChIKeyGTAZGXMPSOGROE-UHFFFAOYSA-N
MW246.39 g/mol
LogP4.51
Rot. Bonds5

About 5-(4-tert-butyl-2,6-dimethylphenyl)pentanal

5-(4-tert-butyl-2,6-dimethylphenyl)pentanal (PubChem CID 98015684) has the molecular formula C17H26O and a molecular weight of 246.39 g/mol. Its IUPAC name is 5-(4-tert-butyl-2,6-dimethylphenyl)pentanal.

Molecular Properties

Compound Name5-(4-tert-butyl-2,6-dimethylphenyl)pentanal
PubChem CID98015684
Molecular FormulaC17H26O
Molecular Weight246.39 g/mol
Exact Mass246.20
IUPAC Name5-(4-tert-butyl-2,6-dimethylphenyl)pentanal
SMILESCc1cc(C(C)(C)C)cc(C)c1CCCCC=O
InChIInChI=1S/C17H26O/c1-13-11-15(17(3,4)5)12-14(2)16(13)9-7-6-8-10-18/h10-12H,6-9H2,1-5H3
InChIKeyGTAZGXMPSOGROE-UHFFFAOYSA-N
XLogP4.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.39
LogP ≤ 54.51
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 5-(4-tert-butyl-2,6-dimethylphenyl)pentanal?
The IUPAC name of 5-(4-tert-butyl-2,6-dimethylphenyl)pentanal (CID 98015684) is 5-(4-tert-butyl-2,6-dimethylphenyl)pentanal.
What is the SMILES notation for 5-(4-tert-butyl-2,6-dimethylphenyl)pentanal?
The canonical SMILES for 5-(4-tert-butyl-2,6-dimethylphenyl)pentanal is Cc1cc(C(C)(C)C)cc(C)c1CCCCC=O.
What is the InChIKey of 5-(4-tert-butyl-2,6-dimethylphenyl)pentanal?
The InChIKey is GTAZGXMPSOGROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O/c1-13-11-15(17(3,4)5)12-14(2)16(13)9-7-6-8-10-18/h10-12H,6-9H2,1-5H3.
What are the key properties of 5-(4-tert-butyl-2,6-dimethylphenyl)pentanal?
5-(4-tert-butyl-2,6-dimethylphenyl)pentanal has a molecular weight of 246.39 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butyl-2,6-dimethylphenyl)pentanal is sourced from PubChem (CID 98015684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).