9-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]-2,5,5-trimethylnon-1-ene-3,6-dione

C22H30O5 — CID 158021403

IUPAC9-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]-2,5,5-trimethylnon-1-ene-3,6-dione
SMILESC=C(C)C(=O)CC(C)(C)C(=O)CCCOc1ccc(C(=O)C(C)(C)O)cc1
InChIInChI=1S/C22H30O5/c1-15(2)18(23)14-21(3,4)19(24)8-7-13-27-17-11-9-16(10-12-17)20(25)22(5,6)26/h9-12,26H,1,7-8,13-14H2,2-6H3
InChIKeyRLRZUQAQUBFXOR-UHFFFAOYSA-N
MW374.48 g/mol
LogP3.93
Rot. Bonds11

About 9-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]-2,5,5-trimethylnon-1-ene-3,6-dione

9-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]-2,5,5-trimethylnon-1-ene-3,6-dione (PubChem CID 158021403) has the molecular formula C22H30O5 and a molecular weight of 374.48 g/mol. Its IUPAC name is 9-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]-2,5,5-trimethylnon-1-ene-3,6-dione.

Molecular Properties

Compound Name9-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]-2,5,5-trimethylnon-1-ene-3,6-dione
PubChem CID158021403
Molecular FormulaC22H30O5
Molecular Weight374.48 g/mol
Exact Mass374.21
IUPAC Name9-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]-2,5,5-trimethylnon-1-ene-3,6-dione
SMILESC=C(C)C(=O)CC(C)(C)C(=O)CCCOc1ccc(C(=O)C(C)(C)O)cc1
InChIInChI=1S/C22H30O5/c1-15(2)18(23)14-21(3,4)19(24)8-7-13-27-17-11-9-16(10-12-17)20(25)22(5,6)26/h9-12,26H,1,7-8,13-14H2,2-6H3
InChIKeyRLRZUQAQUBFXOR-UHFFFAOYSA-N
XLogP3.93
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-1-[4-(2-methoxyethoxy)phenyl]-2-methylpropan-1-one
CID 20659085
2-hydroxy-1-[4-[2-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyldisulfanyl]ethoxy]phenyl]-2-methylpropan-1-one
CID 162507967
1-(4-ethoxyphenyl)-2-hydroxy-2-methylpropan-1-one
CID 18728715
1-[4-(2-ethoxyethoxy)phenyl]-2-hydroxy-2-methylpropan-1-one
CID 67978987
2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl butanoate
CID 59265217
2-hydroxy-1-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]-2-methylpropan-1-one
CID 22956687
2-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-one;2-hydroxy-2-methyl-1-phenylpropan-1-one
CID 90092001
2-hydroxy-1-[4-(hydroxymethoxy)phenyl]-2-methylpropan-1-one;methane
CID 162256777
ethane;2-hydroxy-2-methyl-1-[4-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]phenyl]propan-1-one
CID 144680496
tris[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl] benzene-1,3,5-tricarboxylate
CID 135308581
4-(4-methyl-3-oxopent-4-enoxy)benzoyl chloride
CID 58879296
ethyl-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl]-dimethylazanium
CID 118135437

Frequently Asked Questions

What is the IUPAC name of 9-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]-2,5,5-trimethylnon-1-ene-3,6-dione?
The IUPAC name of 9-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]-2,5,5-trimethylnon-1-ene-3,6-dione (CID 158021403) is 9-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]-2,5,5-trimethylnon-1-ene-3,6-dione.
What is the SMILES notation for 9-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]-2,5,5-trimethylnon-1-ene-3,6-dione?
The canonical SMILES for 9-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]-2,5,5-trimethylnon-1-ene-3,6-dione is C=C(C)C(=O)CC(C)(C)C(=O)CCCOc1ccc(C(=O)C(C)(C)O)cc1.
What is the InChIKey of 9-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]-2,5,5-trimethylnon-1-ene-3,6-dione?
The InChIKey is RLRZUQAQUBFXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O5/c1-15(2)18(23)14-21(3,4)19(24)8-7-13-27-17-11-9-16(10-12-17)20(25)22(5,6)26/h9-12,26H,1,7-8,13-14H2,2-6H3.
What are the key properties of 9-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]-2,5,5-trimethylnon-1-ene-3,6-dione?
9-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]-2,5,5-trimethylnon-1-ene-3,6-dione has a molecular weight of 374.48 g/mol, XLogP of 3.93, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]-2,5,5-trimethylnon-1-ene-3,6-dione is sourced from PubChem (CID 158021403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).