(6E,8E)-9-[4-(2,2-dimethylbutanoyl)phenoxy]-4-ethyl-4,6-dimethyldeca-6,8-dien-5-one

C26H38O3 — CID 134238929

IUPAC(6E,8E)-9-[4-(2,2-dimethylbutanoyl)phenoxy]-4-ethyl-4,6-dimethyldeca-6,8-dien-5-one
SMILESCCCC(C)(CC)C(=O)/C(C)=C/C=C(\C)Oc1ccc(C(=O)C(C)(C)CC)cc1
InChIInChI=1S/C26H38O3/c1-9-18-26(8,11-3)23(27)19(4)12-13-20(5)29-22-16-14-21(15-17-22)24(28)25(6,7)10-2/h12-17H,9-11,18H2,1-8H3/b19-12+,20-13+
InChIKeyULKRPGNJFWWKAX-KVOOEGMKSA-N
MW398.59 g/mol
LogP7.32
Rot. Bonds11

About (6E,8E)-9-[4-(2,2-dimethylbutanoyl)phenoxy]-4-ethyl-4,6-dimethyldeca-6,8-dien-5-one

(6E,8E)-9-[4-(2,2-dimethylbutanoyl)phenoxy]-4-ethyl-4,6-dimethyldeca-6,8-dien-5-one (PubChem CID 134238929) has the molecular formula C26H38O3 and a molecular weight of 398.59 g/mol. Its IUPAC name is (6E,8E)-9-[4-(2,2-dimethylbutanoyl)phenoxy]-4-ethyl-4,6-dimethyldeca-6,8-dien-5-one.

Molecular Properties

Compound Name(6E,8E)-9-[4-(2,2-dimethylbutanoyl)phenoxy]-4-ethyl-4,6-dimethyldeca-6,8-dien-5-one
PubChem CID134238929
Molecular FormulaC26H38O3
Molecular Weight398.59 g/mol
Exact Mass398.28
IUPAC Name(6E,8E)-9-[4-(2,2-dimethylbutanoyl)phenoxy]-4-ethyl-4,6-dimethyldeca-6,8-dien-5-one
SMILESCCCC(C)(CC)C(=O)/C(C)=C/C=C(\C)Oc1ccc(C(=O)C(C)(C)CC)cc1
InChIInChI=1S/C26H38O3/c1-9-18-26(8,11-3)23(27)19(4)12-13-20(5)29-22-16-14-21(15-17-22)24(28)25(6,7)10-2/h12-17H,9-11,18H2,1-8H3/b19-12+,20-13+
InChIKeyULKRPGNJFWWKAX-KVOOEGMKSA-N
XLogP7.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.59
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-1-[4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenyl]butan-1-one
CID 70658144
2-ethyl-2-methyl-1-[6-(2-methylpentan-2-yloxy)naphthalen-2-yl]butan-1-one
CID 71177718
2,2-dimethyl-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-one
CID 146008885
4-[4-(2-ethyl-2-methylbutanoyl)phenoxy]benzoic acid
CID 70962727
tert-butyl 4-(2,2-dimethylbutanoyloxy)benzoate
CID 20771677
(4-acetyloxyphenyl) 2,2-dimethylbutanoate
CID 89117927
2,2-dimethyl-1-(4-propan-2-ylphenyl)butan-1-one
CID 62678406
2,2-dimethyl-1-[4-(trifluoromethyl)phenyl]butan-1-one
CID 24724050
2,2-diamino-1-(4-methoxyphenyl)pentan-1-one
CID 163211686
[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate
CID 59935186
(4-benzoylphenyl) 2,2-dimethylpentanoate
CID 70377336
[4-[(E)-3-oxobut-1-enyl]phenoxy]methyl 2,2-dimethylbutanoate
CID 121352960

Frequently Asked Questions

What is the IUPAC name of (6E,8E)-9-[4-(2,2-dimethylbutanoyl)phenoxy]-4-ethyl-4,6-dimethyldeca-6,8-dien-5-one?
The IUPAC name of (6E,8E)-9-[4-(2,2-dimethylbutanoyl)phenoxy]-4-ethyl-4,6-dimethyldeca-6,8-dien-5-one (CID 134238929) is (6E,8E)-9-[4-(2,2-dimethylbutanoyl)phenoxy]-4-ethyl-4,6-dimethyldeca-6,8-dien-5-one.
What is the SMILES notation for (6E,8E)-9-[4-(2,2-dimethylbutanoyl)phenoxy]-4-ethyl-4,6-dimethyldeca-6,8-dien-5-one?
The canonical SMILES for (6E,8E)-9-[4-(2,2-dimethylbutanoyl)phenoxy]-4-ethyl-4,6-dimethyldeca-6,8-dien-5-one is CCCC(C)(CC)C(=O)/C(C)=C/C=C(\C)Oc1ccc(C(=O)C(C)(C)CC)cc1.
What is the InChIKey of (6E,8E)-9-[4-(2,2-dimethylbutanoyl)phenoxy]-4-ethyl-4,6-dimethyldeca-6,8-dien-5-one?
The InChIKey is ULKRPGNJFWWKAX-KVOOEGMKSA-N. The full InChI is InChI=1S/C26H38O3/c1-9-18-26(8,11-3)23(27)19(4)12-13-20(5)29-22-16-14-21(15-17-22)24(28)25(6,7)10-2/h12-17H,9-11,18H2,1-8H3/b19-12+,20-13+.
What are the key properties of (6E,8E)-9-[4-(2,2-dimethylbutanoyl)phenoxy]-4-ethyl-4,6-dimethyldeca-6,8-dien-5-one?
(6E,8E)-9-[4-(2,2-dimethylbutanoyl)phenoxy]-4-ethyl-4,6-dimethyldeca-6,8-dien-5-one has a molecular weight of 398.59 g/mol, XLogP of 7.32, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6E,8E)-9-[4-(2,2-dimethylbutanoyl)phenoxy]-4-ethyl-4,6-dimethyldeca-6,8-dien-5-one is sourced from PubChem (CID 134238929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).