1-(2,6-dimethoxyphenyl)-3,3,5-trimethyl-6-phosphorosohex-5-en-1-one

C17H23O4P — CID 175264665

IUPAC1-(2,6-dimethoxyphenyl)-3,3,5-trimethyl-6-phosphorosohex-5-en-1-one
SMILESCOc1cccc(OC)c1C(=O)CC(C)(C)CC(C)=CP=O
InChIInChI=1S/C17H23O4P/c1-12(11-22-19)9-17(2,3)10-13(18)16-14(20-4)7-6-8-15(16)21-5/h6-8,11H,9-10H2,1-5H3
InChIKeyFWOMRNYSQCHBJH-UHFFFAOYSA-N
MW322.34 g/mol
LogP4.89
Rot. Bonds8

About 1-(2,6-dimethoxyphenyl)-3,3,5-trimethyl-6-phosphorosohex-5-en-1-one

1-(2,6-dimethoxyphenyl)-3,3,5-trimethyl-6-phosphorosohex-5-en-1-one (PubChem CID 175264665) has the molecular formula C17H23O4P and a molecular weight of 322.34 g/mol. Its IUPAC name is 1-(2,6-dimethoxyphenyl)-3,3,5-trimethyl-6-phosphorosohex-5-en-1-one.

Molecular Properties

Compound Name1-(2,6-dimethoxyphenyl)-3,3,5-trimethyl-6-phosphorosohex-5-en-1-one
PubChem CID175264665
Molecular FormulaC17H23O4P
Molecular Weight322.34 g/mol
Exact Mass322.13
IUPAC Name1-(2,6-dimethoxyphenyl)-3,3,5-trimethyl-6-phosphorosohex-5-en-1-one
SMILESCOc1cccc(OC)c1C(=O)CC(C)(C)CC(C)=CP=O
InChIInChI=1S/C17H23O4P/c1-12(11-22-19)9-17(2,3)10-13(18)16-14(20-4)7-6-8-15(16)21-5/h6-8,11H,9-10H2,1-5H3
InChIKeyFWOMRNYSQCHBJH-UHFFFAOYSA-N
XLogP4.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[6-(2,6-dimethoxyphenyl)-2,4,4-trimethyl-6-oxohexyl]-oxo-phenylphosphanium
CID 170170683
1,7-bis(2,6-dimethoxyphenyl)-3,5,5-trimethyl-2-phosphanylheptane-1,7-dione
CID 174920607
1-(2,6-dimethoxyphenyl)-4,4-dimethylpentan-1-one
CID 114970067
1-(2,6-dimethoxyphenyl)-2-(2-methoxyphenyl)ethanone
CID 61080267
2-[(E)-but-2-en-2-yl]-1,3-dimethoxybenzene
CID 119094700
2,6-dimethoxybenzohydrazide
CID 2806104
4-(2,6-dimethoxyphenyl)-4-oxobutanamide
CID 70615258
3-amino-1-(2-methoxyphenyl)-3-methylbutan-1-one
CID 116581224
N-(1-bromo-2-methylpropan-2-yl)-2,6-dimethoxybenzamide
CID 113274115
3,3-dimethyl-1-(2,4,6-trimethoxyphenyl)butan-1-one
CID 98033306
acetyl 2,6-dimethoxybenzoate
CID 57154954
2,6-dimethoxybenzoyl isocyanate
CID 13321994

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethoxyphenyl)-3,3,5-trimethyl-6-phosphorosohex-5-en-1-one?
The IUPAC name of 1-(2,6-dimethoxyphenyl)-3,3,5-trimethyl-6-phosphorosohex-5-en-1-one (CID 175264665) is 1-(2,6-dimethoxyphenyl)-3,3,5-trimethyl-6-phosphorosohex-5-en-1-one.
What is the SMILES notation for 1-(2,6-dimethoxyphenyl)-3,3,5-trimethyl-6-phosphorosohex-5-en-1-one?
The canonical SMILES for 1-(2,6-dimethoxyphenyl)-3,3,5-trimethyl-6-phosphorosohex-5-en-1-one is COc1cccc(OC)c1C(=O)CC(C)(C)CC(C)=CP=O.
What is the InChIKey of 1-(2,6-dimethoxyphenyl)-3,3,5-trimethyl-6-phosphorosohex-5-en-1-one?
The InChIKey is FWOMRNYSQCHBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23O4P/c1-12(11-22-19)9-17(2,3)10-13(18)16-14(20-4)7-6-8-15(16)21-5/h6-8,11H,9-10H2,1-5H3.
What are the key properties of 1-(2,6-dimethoxyphenyl)-3,3,5-trimethyl-6-phosphorosohex-5-en-1-one?
1-(2,6-dimethoxyphenyl)-3,3,5-trimethyl-6-phosphorosohex-5-en-1-one has a molecular weight of 322.34 g/mol, XLogP of 4.89, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethoxyphenyl)-3,3,5-trimethyl-6-phosphorosohex-5-en-1-one is sourced from PubChem (CID 175264665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).