(5-methyl-2-propan-2-ylphenyl) (2E)-3,7-dimethylocta-2,6-dienoate

C20H28O2 — CID 170275266

IUPAC(5-methyl-2-propan-2-ylphenyl) (2E)-3,7-dimethylocta-2,6-dienoate
SMILESCC(C)=CCC/C(C)=C/C(=O)Oc1cc(C)ccc1C(C)C
InChIInChI=1S/C20H28O2/c1-14(2)8-7-9-16(5)13-20(21)22-19-12-17(6)10-11-18(19)15(3)4/h8,10-13,15H,7,9H2,1-6H3/b16-13+
InChIKeyBDTUUNPFAWTKLV-DTQAZKPQSA-N
MW300.44 g/mol
LogP5.72
Rot. Bonds6

About (5-methyl-2-propan-2-ylphenyl) (2E)-3,7-dimethylocta-2,6-dienoate

(5-methyl-2-propan-2-ylphenyl) (2E)-3,7-dimethylocta-2,6-dienoate (PubChem CID 170275266) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylphenyl) (2E)-3,7-dimethylocta-2,6-dienoate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylphenyl) (2E)-3,7-dimethylocta-2,6-dienoate
PubChem CID170275266
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name(5-methyl-2-propan-2-ylphenyl) (2E)-3,7-dimethylocta-2,6-dienoate
SMILESCC(C)=CCC/C(C)=C/C(=O)Oc1cc(C)ccc1C(C)C
InChIInChI=1S/C20H28O2/c1-14(2)8-7-9-16(5)13-20(21)22-19-12-17(6)10-11-18(19)15(3)4/h8,10-13,15H,7,9H2,1-6H3/b16-13+
InChIKeyBDTUUNPFAWTKLV-DTQAZKPQSA-N
XLogP5.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.44
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(5-methyl-2-propan-2-ylphenyl) 3-ethenyl-3,7-dimethyloct-6-enoate
CID 139600048
(2-chlorophenyl) (2E)-3,7-dimethylocta-2,6-dienoate
CID 170275246
(2E)-3,7-dimethylocta-2,6-dien-1-ol;5-methyl-2-propan-2-ylphenol
CID 67580271
(5-methyl-2-propan-2-ylphenyl) (Z)-2-methylbut-2-enoate
CID 24862589
ethyl (5-methyl-2-propan-2-ylphenyl) carbonate
CID 162444144
(5-methyl-2-propan-2-ylphenyl) 4-methoxybutanoate
CID 78894828
ethyl (2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate
CID 5366011
ethyl 3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenoate
CID 57102795
ethyl (2E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenoate
CID 53482566
(3,5-dimethylphenyl) 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 680450
2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 681895
(3,5-dimethoxyphenyl) 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 8758790

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylphenyl) (2E)-3,7-dimethylocta-2,6-dienoate?
The IUPAC name of (5-methyl-2-propan-2-ylphenyl) (2E)-3,7-dimethylocta-2,6-dienoate (CID 170275266) is (5-methyl-2-propan-2-ylphenyl) (2E)-3,7-dimethylocta-2,6-dienoate.
What is the SMILES notation for (5-methyl-2-propan-2-ylphenyl) (2E)-3,7-dimethylocta-2,6-dienoate?
The canonical SMILES for (5-methyl-2-propan-2-ylphenyl) (2E)-3,7-dimethylocta-2,6-dienoate is CC(C)=CCC/C(C)=C/C(=O)Oc1cc(C)ccc1C(C)C.
What is the InChIKey of (5-methyl-2-propan-2-ylphenyl) (2E)-3,7-dimethylocta-2,6-dienoate?
The InChIKey is BDTUUNPFAWTKLV-DTQAZKPQSA-N. The full InChI is InChI=1S/C20H28O2/c1-14(2)8-7-9-16(5)13-20(21)22-19-12-17(6)10-11-18(19)15(3)4/h8,10-13,15H,7,9H2,1-6H3/b16-13+.
What are the key properties of (5-methyl-2-propan-2-ylphenyl) (2E)-3,7-dimethylocta-2,6-dienoate?
(5-methyl-2-propan-2-ylphenyl) (2E)-3,7-dimethylocta-2,6-dienoate has a molecular weight of 300.44 g/mol, XLogP of 5.72, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylphenyl) (2E)-3,7-dimethylocta-2,6-dienoate is sourced from PubChem (CID 170275266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).