3-(4-tert-butylphenyl)-2-methylpropanal;2,6-dimethyloct-7-en-2-ol

C24H40O2 — CID 175322908

IUPAC3-(4-tert-butylphenyl)-2-methylpropanal;2,6-dimethyloct-7-en-2-ol
SMILESC=CC(C)CCCC(C)(C)O.CC(C=O)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C14H20O.C10H20O/c1-11(10-15)9-12-5-7-13(8-6-12)14(2,3)4;1-5-9(2)7-6-8-10(3,4)11/h5-8,10-11H,9H2,1-4H3;5,9,11H,1,6-8H2,2-4H3
InChIKeyMEHHFDFNYVLCBL-UHFFFAOYSA-N
MW360.58 g/mol
LogP6.11
Rot. Bonds8

About 3-(4-tert-butylphenyl)-2-methylpropanal;2,6-dimethyloct-7-en-2-ol

3-(4-tert-butylphenyl)-2-methylpropanal;2,6-dimethyloct-7-en-2-ol (PubChem CID 175322908) has the molecular formula C24H40O2 and a molecular weight of 360.58 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-2-methylpropanal;2,6-dimethyloct-7-en-2-ol.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-2-methylpropanal;2,6-dimethyloct-7-en-2-ol
PubChem CID175322908
Molecular FormulaC24H40O2
Molecular Weight360.58 g/mol
Exact Mass360.30
IUPAC Name3-(4-tert-butylphenyl)-2-methylpropanal;2,6-dimethyloct-7-en-2-ol
SMILESC=CC(C)CCCC(C)(C)O.CC(C=O)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C14H20O.C10H20O/c1-11(10-15)9-12-5-7-13(8-6-12)14(2,3)4;1-5-9(2)7-6-8-10(3,4)11/h5-8,10-11H,9H2,1-4H3;5,9,11H,1,6-8H2,2-4H3
InChIKeyMEHHFDFNYVLCBL-UHFFFAOYSA-N
XLogP6.11
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.58
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-tert-butyl-4-[4-(2-methylbut-3-enyl)phenyl]benzene
CID 170786148
(2S)-2-methyl-3-(4-methylphenyl)propanal
CID 12936019
3-[4-(dihydroxymethyl)phenyl]-2-methylpropanal
CID 57470357
2-methyl-3-(4-propan-2-ylphenyl)propanal
CID 517827
4-[(2S)-2-methyl-3-oxopropyl]benzamide
CID 143055288
2,5-dimethylhept-6-enal
CID 88788284
2-methyl-3-(4-trimethylsilylphenyl)propanal
CID 16664989
(2S)-2-methyl-3-[4-(2-phenylethyl)phenyl]propanal
CID 167484075
1-chloro-4-(2-methylbut-3-enyl)benzene
CID 83931184
2-methyl-3-(4-propan-2-yloxyphenyl)propanal
CID 20575607
1-butyl-4-(2-methylbut-3-enyl)benzene
CID 83921809
methyl 4-(2-methyl-3-oxopropyl)benzoate
CID 71336358

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-2-methylpropanal;2,6-dimethyloct-7-en-2-ol?
The IUPAC name of 3-(4-tert-butylphenyl)-2-methylpropanal;2,6-dimethyloct-7-en-2-ol (CID 175322908) is 3-(4-tert-butylphenyl)-2-methylpropanal;2,6-dimethyloct-7-en-2-ol.
What is the SMILES notation for 3-(4-tert-butylphenyl)-2-methylpropanal;2,6-dimethyloct-7-en-2-ol?
The canonical SMILES for 3-(4-tert-butylphenyl)-2-methylpropanal;2,6-dimethyloct-7-en-2-ol is C=CC(C)CCCC(C)(C)O.CC(C=O)Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-2-methylpropanal;2,6-dimethyloct-7-en-2-ol?
The InChIKey is MEHHFDFNYVLCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O.C10H20O/c1-11(10-15)9-12-5-7-13(8-6-12)14(2,3)4;1-5-9(2)7-6-8-10(3,4)11/h5-8,10-11H,9H2,1-4H3;5,9,11H,1,6-8H2,2-4H3.
What are the key properties of 3-(4-tert-butylphenyl)-2-methylpropanal;2,6-dimethyloct-7-en-2-ol?
3-(4-tert-butylphenyl)-2-methylpropanal;2,6-dimethyloct-7-en-2-ol has a molecular weight of 360.58 g/mol, XLogP of 6.11, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-2-methylpropanal;2,6-dimethyloct-7-en-2-ol is sourced from PubChem (CID 175322908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).