ethyl 3-[3-(6-hydroxy-1-iodophosphanyloxy-5,5-dimethylhexyl)phenyl]-2-methylpropanoate

C20H32IO4P — CID 171077674

IUPACethyl 3-[3-(6-hydroxy-1-iodophosphanyloxy-5,5-dimethylhexyl)phenyl]-2-methylpropanoate
SMILESCCOC(=O)C(C)Cc1cccc(C(CCCC(C)(C)CO)OPI)c1
InChIInChI=1S/C20H32IO4P/c1-5-24-19(23)15(2)12-16-8-6-9-17(13-16)18(25-26-21)10-7-11-20(3,4)14-22/h6,8-9,13,15,18,22,26H,5,7,10-12,14H2,1-4H3
InChIKeyQZIRCYIPTUWVMY-UHFFFAOYSA-N
MW494.35 g/mol
LogP5.62
Rot. Bonds12

About ethyl 3-[3-(6-hydroxy-1-iodophosphanyloxy-5,5-dimethylhexyl)phenyl]-2-methylpropanoate

ethyl 3-[3-(6-hydroxy-1-iodophosphanyloxy-5,5-dimethylhexyl)phenyl]-2-methylpropanoate (PubChem CID 171077674) has the molecular formula C20H32IO4P and a molecular weight of 494.35 g/mol. Its IUPAC name is ethyl 3-[3-(6-hydroxy-1-iodophosphanyloxy-5,5-dimethylhexyl)phenyl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 3-[3-(6-hydroxy-1-iodophosphanyloxy-5,5-dimethylhexyl)phenyl]-2-methylpropanoate
PubChem CID171077674
Molecular FormulaC20H32IO4P
Molecular Weight494.35 g/mol
Exact Mass494.11
IUPAC Nameethyl 3-[3-(6-hydroxy-1-iodophosphanyloxy-5,5-dimethylhexyl)phenyl]-2-methylpropanoate
SMILESCCOC(=O)C(C)Cc1cccc(C(CCCC(C)(C)CO)OPI)c1
InChIInChI=1S/C20H32IO4P/c1-5-24-19(23)15(2)12-16-8-6-9-17(13-16)18(25-26-21)10-7-11-20(3,4)14-22/h6,8-9,13,15,18,22,26H,5,7,10-12,14H2,1-4H3
InChIKeyQZIRCYIPTUWVMY-UHFFFAOYSA-N
XLogP5.62
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.35
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-methyl-3-[3-(2-methylpropyl)phenyl]propanoate
CID 134600479
ethyl 2-methyl-3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoate
CID 58009613
ethyl 3-[3-[7-(2-hydroxyethylsulfonyl)-2,6,6-trimethyl-1-(2-methylhydrazinyl)-1-oxoheptan-2-yl]phenyl]-2-methylpropanoate
CID 171076768
ethyl (2S)-2-methyl-3-[3-[3-(2-methyl-1-sulfanylpropan-2-yl)oxy-1-(oxan-2-yloxy)propyl]phenyl]propanoate
CID 176798574
ethyl 2-(aminomethyl)-3-[3-(difluoromethyl)phenyl]propanoate
CID 113328882
butyl 2-methyl-3-naphthalen-2-ylpropanoate
CID 102047735
ethyl 3-(4-hydroxy-3,5-diiodophenyl)-2-methylpropanoate
CID 15128209
ethyl 3-(3-fluoro-4-methylphenyl)-2-methylpropanoate
CID 70640795
[(1S)-1-[3-(hydroxymethyl)phenyl]octyl] acetate
CID 57413207
methyl 2-[3-(2-methylpropyl)phenyl]hexanoate
CID 116545509
ethyl (2S)-3-(4-bromophenyl)-2-methylpropanoate
CID 129395857
7-(2-ethoxy-2-oxoethyl)sulfanyl-2-[3-(3-ethoxy-3-oxopropyl)phenyl]-6,6-dimethylheptanoic acid
CID 171076591

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(6-hydroxy-1-iodophosphanyloxy-5,5-dimethylhexyl)phenyl]-2-methylpropanoate?
The IUPAC name of ethyl 3-[3-(6-hydroxy-1-iodophosphanyloxy-5,5-dimethylhexyl)phenyl]-2-methylpropanoate (CID 171077674) is ethyl 3-[3-(6-hydroxy-1-iodophosphanyloxy-5,5-dimethylhexyl)phenyl]-2-methylpropanoate.
What is the SMILES notation for ethyl 3-[3-(6-hydroxy-1-iodophosphanyloxy-5,5-dimethylhexyl)phenyl]-2-methylpropanoate?
The canonical SMILES for ethyl 3-[3-(6-hydroxy-1-iodophosphanyloxy-5,5-dimethylhexyl)phenyl]-2-methylpropanoate is CCOC(=O)C(C)Cc1cccc(C(CCCC(C)(C)CO)OPI)c1.
What is the InChIKey of ethyl 3-[3-(6-hydroxy-1-iodophosphanyloxy-5,5-dimethylhexyl)phenyl]-2-methylpropanoate?
The InChIKey is QZIRCYIPTUWVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32IO4P/c1-5-24-19(23)15(2)12-16-8-6-9-17(13-16)18(25-26-21)10-7-11-20(3,4)14-22/h6,8-9,13,15,18,22,26H,5,7,10-12,14H2,1-4H3.
What are the key properties of ethyl 3-[3-(6-hydroxy-1-iodophosphanyloxy-5,5-dimethylhexyl)phenyl]-2-methylpropanoate?
ethyl 3-[3-(6-hydroxy-1-iodophosphanyloxy-5,5-dimethylhexyl)phenyl]-2-methylpropanoate has a molecular weight of 494.35 g/mol, XLogP of 5.62, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(6-hydroxy-1-iodophosphanyloxy-5,5-dimethylhexyl)phenyl]-2-methylpropanoate is sourced from PubChem (CID 171077674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).