3,5-ditert-butyl-4-pentanoylbenzaldehyde

C20H30O2 — CID 15550539

IUPAC3,5-ditert-butyl-4-pentanoylbenzaldehyde
SMILESCCCCC(=O)c1c(C(C)(C)C)cc(C=O)cc1C(C)(C)C
InChIInChI=1S/C20H30O2/c1-8-9-10-17(22)18-15(19(2,3)4)11-14(13-21)12-16(18)20(5,6)7/h11-13H,8-10H2,1-7H3
InChIKeyNZNMAMUVZORHHG-UHFFFAOYSA-N
MW302.46 g/mol
LogP5.47
Rot. Bonds5

About 3,5-ditert-butyl-4-pentanoylbenzaldehyde

3,5-ditert-butyl-4-pentanoylbenzaldehyde (PubChem CID 15550539) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is 3,5-ditert-butyl-4-pentanoylbenzaldehyde.

Molecular Properties

Compound Name3,5-ditert-butyl-4-pentanoylbenzaldehyde
PubChem CID15550539
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name3,5-ditert-butyl-4-pentanoylbenzaldehyde
SMILESCCCCC(=O)c1c(C(C)(C)C)cc(C=O)cc1C(C)(C)C
InChIInChI=1S/C20H30O2/c1-8-9-10-17(22)18-15(19(2,3)4)11-14(13-21)12-16(18)20(5,6)7/h11-13H,8-10H2,1-7H3
InChIKeyNZNMAMUVZORHHG-UHFFFAOYSA-N
XLogP5.47
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.46
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

lithium [3-oxo-3-(2,4,6-tritert-butylphenyl)propyl]phosphanide
CID 141023172
3-tert-butyl-4-pentoxy-5-prop-2-enylbenzaldehyde
CID 54849966
4-nonanoylbenzaldehyde
CID 59691825
5-dodecanoyl-1-methylpyrrole-3-carbaldehyde
CID 10589685
1-(5-tert-butyl-2-chlorophenyl)pentan-1-one
CID 83988564
2,6-ditert-butyl-4-[(E)-2-carboxy-3-oxodocos-1-enyl]phenolate
CID 54682353
(3E)-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-dimethoxyphosphorylheptan-2-one
CID 11743861
benzaldehyde;ethane;hexan-2-one
CID 145294452
1-(2,6-dihydroxy-4-methoxyphenyl)pentan-1-one
CID 71367224
3-tert-butyl-4-methylbenzaldehyde
CID 82644204
1-(2,6-dichlorophenyl)pentan-1-one
CID 83950203
(2-tert-butyl-4-formylphenyl) hydrogen carbonate
CID 53432646

Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butyl-4-pentanoylbenzaldehyde?
The IUPAC name of 3,5-ditert-butyl-4-pentanoylbenzaldehyde (CID 15550539) is 3,5-ditert-butyl-4-pentanoylbenzaldehyde.
What is the SMILES notation for 3,5-ditert-butyl-4-pentanoylbenzaldehyde?
The canonical SMILES for 3,5-ditert-butyl-4-pentanoylbenzaldehyde is CCCCC(=O)c1c(C(C)(C)C)cc(C=O)cc1C(C)(C)C.
What is the InChIKey of 3,5-ditert-butyl-4-pentanoylbenzaldehyde?
The InChIKey is NZNMAMUVZORHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O2/c1-8-9-10-17(22)18-15(19(2,3)4)11-14(13-21)12-16(18)20(5,6)7/h11-13H,8-10H2,1-7H3.
What are the key properties of 3,5-ditert-butyl-4-pentanoylbenzaldehyde?
3,5-ditert-butyl-4-pentanoylbenzaldehyde has a molecular weight of 302.46 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butyl-4-pentanoylbenzaldehyde is sourced from PubChem (CID 15550539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).