1-(3,5-ditert-butyl-4-methylphenyl)-2-[(2E)-3,7-dimethylocta-2,6-dienoxy]propan-1-one

C28H44O2 — CID 121429598

IUPAC1-(3,5-ditert-butyl-4-methylphenyl)-2-[(2E)-3,7-dimethylocta-2,6-dienoxy]propan-1-one
SMILESCC(C)=CCC/C(C)=C/COC(C)C(=O)c1cc(C(C)(C)C)c(C)c(C(C)(C)C)c1
InChIInChI=1S/C28H44O2/c1-19(2)13-12-14-20(3)15-16-30-22(5)26(29)23-17-24(27(6,7)8)21(4)25(18-23)28(9,10)11/h13,15,17-18,22H,12,14,16H2,1-11H3/b20-15+
InChIKeyQSNUXCJAPSHJOS-HMMYKYKNSA-N
MW412.66 g/mol
LogP7.87
Rot. Bonds8

About 1-(3,5-ditert-butyl-4-methylphenyl)-2-[(2E)-3,7-dimethylocta-2,6-dienoxy]propan-1-one

1-(3,5-ditert-butyl-4-methylphenyl)-2-[(2E)-3,7-dimethylocta-2,6-dienoxy]propan-1-one (PubChem CID 121429598) has the molecular formula C28H44O2 and a molecular weight of 412.66 g/mol. Its IUPAC name is 1-(3,5-ditert-butyl-4-methylphenyl)-2-[(2E)-3,7-dimethylocta-2,6-dienoxy]propan-1-one.

Molecular Properties

Compound Name1-(3,5-ditert-butyl-4-methylphenyl)-2-[(2E)-3,7-dimethylocta-2,6-dienoxy]propan-1-one
PubChem CID121429598
Molecular FormulaC28H44O2
Molecular Weight412.66 g/mol
Exact Mass412.33
IUPAC Name1-(3,5-ditert-butyl-4-methylphenyl)-2-[(2E)-3,7-dimethylocta-2,6-dienoxy]propan-1-one
SMILESCC(C)=CCC/C(C)=C/COC(C)C(=O)c1cc(C(C)(C)C)c(C)c(C(C)(C)C)c1
InChIInChI=1S/C28H44O2/c1-19(2)13-12-14-20(3)15-16-30-22(5)26(29)23-17-24(27(6,7)8)21(4)25(18-23)28(9,10)11/h13,15,17-18,22H,12,14,16H2,1-11H3/b20-15+
InChIKeyQSNUXCJAPSHJOS-HMMYKYKNSA-N
XLogP7.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.66
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(3,5-ditert-butyl-4-methylphenyl)-2-[(2E)-3,7-dimethylocta-2,6-dienoxy]propan-1-one with MolForge

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Related Compounds

3-anilino-1-phenyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propan-1-one
CID 154720217
methyl (2R)-2-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-2-phenylacetate
CID 45114266
4-(3,7-dimethylocta-2,6-dienoxy)benzoic acid
CID 54274018
1,1-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,7-dimethylocta-2,6-diene
CID 140578450
1-tert-butyl-4-[(2Z)-3,7-dimethylocta-2,6-dienoxy]benzene
CID 5383734
methyl (2R)-2-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-3-hydroxypropanoate
CID 58292406
1-[1,1-bis(3,7-dimethylocta-2,6-dienoxy)ethoxy]-3,7-dimethylocta-2,6-diene
CID 54055377
2,2,6,10-tetramethylundeca-5,9-dien-3-one
CID 71393329
4-(3,7-dimethylocta-2,6-dienoxy)-3-methoxybenzoic acid
CID 54425440
[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] 4-methylsulfonylbenzoate
CID 67642806
bis[(2Z)-3,7-dimethylocta-2,6-dienyl] butanedioate
CID 57495010
3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl acetate
CID 78421842

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-ditert-butyl-4-methylphenyl)-2-[(2E)-3,7-dimethylocta-2,6-dienoxy]propan-1-one?
The IUPAC name of 1-(3,5-ditert-butyl-4-methylphenyl)-2-[(2E)-3,7-dimethylocta-2,6-dienoxy]propan-1-one (CID 121429598) is 1-(3,5-ditert-butyl-4-methylphenyl)-2-[(2E)-3,7-dimethylocta-2,6-dienoxy]propan-1-one.
What is the SMILES notation for 1-(3,5-ditert-butyl-4-methylphenyl)-2-[(2E)-3,7-dimethylocta-2,6-dienoxy]propan-1-one?
The canonical SMILES for 1-(3,5-ditert-butyl-4-methylphenyl)-2-[(2E)-3,7-dimethylocta-2,6-dienoxy]propan-1-one is CC(C)=CCC/C(C)=C/COC(C)C(=O)c1cc(C(C)(C)C)c(C)c(C(C)(C)C)c1.
What is the InChIKey of 1-(3,5-ditert-butyl-4-methylphenyl)-2-[(2E)-3,7-dimethylocta-2,6-dienoxy]propan-1-one?
The InChIKey is QSNUXCJAPSHJOS-HMMYKYKNSA-N. The full InChI is InChI=1S/C28H44O2/c1-19(2)13-12-14-20(3)15-16-30-22(5)26(29)23-17-24(27(6,7)8)21(4)25(18-23)28(9,10)11/h13,15,17-18,22H,12,14,16H2,1-11H3/b20-15+.
What are the key properties of 1-(3,5-ditert-butyl-4-methylphenyl)-2-[(2E)-3,7-dimethylocta-2,6-dienoxy]propan-1-one?
1-(3,5-ditert-butyl-4-methylphenyl)-2-[(2E)-3,7-dimethylocta-2,6-dienoxy]propan-1-one has a molecular weight of 412.66 g/mol, XLogP of 7.87, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-ditert-butyl-4-methylphenyl)-2-[(2E)-3,7-dimethylocta-2,6-dienoxy]propan-1-one is sourced from PubChem (CID 121429598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).