[3-ethoxy-2-(hydroxymethyl)-3-oxo-2-[[4-(4-propylphenyl)phenyl]methoxy]propyl] 2,2-dimethylpropanoate

C27H36O6 — CID 58354353

IUPAC[3-ethoxy-2-(hydroxymethyl)-3-oxo-2-[[4-(4-propylphenyl)phenyl]methoxy]propyl] 2,2-dimethylpropanoate
SMILESCCCc1ccc(-c2ccc(COC(CO)(COC(=O)C(C)(C)C)C(=O)OCC)cc2)cc1
InChIInChI=1S/C27H36O6/c1-6-8-20-9-13-22(14-10-20)23-15-11-21(12-16-23)17-33-27(18-28,25(30)31-7-2)19-32-24(29)26(3,4)5/h9-16,28H,6-8,17-19H2,1-5H3
InChIKeyVLGNFKFOXASZBO-UHFFFAOYSA-N
MW456.58 g/mol
LogP4.71
Rot. Bonds11

About [3-ethoxy-2-(hydroxymethyl)-3-oxo-2-[[4-(4-propylphenyl)phenyl]methoxy]propyl] 2,2-dimethylpropanoate

[3-ethoxy-2-(hydroxymethyl)-3-oxo-2-[[4-(4-propylphenyl)phenyl]methoxy]propyl] 2,2-dimethylpropanoate (PubChem CID 58354353) has the molecular formula C27H36O6 and a molecular weight of 456.58 g/mol. Its IUPAC name is [3-ethoxy-2-(hydroxymethyl)-3-oxo-2-[[4-(4-propylphenyl)phenyl]methoxy]propyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3-ethoxy-2-(hydroxymethyl)-3-oxo-2-[[4-(4-propylphenyl)phenyl]methoxy]propyl] 2,2-dimethylpropanoate
PubChem CID58354353
Molecular FormulaC27H36O6
Molecular Weight456.58 g/mol
Exact Mass456.25
IUPAC Name[3-ethoxy-2-(hydroxymethyl)-3-oxo-2-[[4-(4-propylphenyl)phenyl]methoxy]propyl] 2,2-dimethylpropanoate
SMILESCCCc1ccc(-c2ccc(COC(CO)(COC(=O)C(C)(C)C)C(=O)OCC)cc2)cc1
InChIInChI=1S/C27H36O6/c1-6-8-20-9-13-22(14-10-20)23-15-11-21(12-16-23)17-33-27(18-28,25(30)31-7-2)19-32-24(29)26(3,4)5/h9-16,28H,6-8,17-19H2,1-5H3
InChIKeyVLGNFKFOXASZBO-UHFFFAOYSA-N
XLogP4.71
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.58
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [3-ethoxy-2-(hydroxymethyl)-3-oxo-2-[[4-(4-propylphenyl)phenyl]methoxy]propyl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

diethyl 2-methyl-2-[(4-phenylphenyl)methoxy]propanedioate
CID 67230867
ethyl 5-[4-(5-ethoxy-4,4-dimethyl-5-oxopentyl)phenyl]-2,2-dimethylpentanoate
CID 15721442
ethyl 2-methyl-2-[4-[4-(2-phenylmethoxyethyl)phenyl]phenyl]propanoate
CID 118254752
ethyl 2,2-dimethylpropanoate;hydrochloride
CID 141019550
ethyl 2,2-difluoro-2-(4-propylphenoxy)acetate
CID 66453939
ethyl 2-hydroxy-2-phenylmethoxypropanoate
CID 18454908
ethyl 2-methyl-2-(4-propylbenzenecarbothioyl)sulfanylpropanoate
CID 122588545
1-methyl-4-(4-propylphenyl)benzene
CID 157416879
ethyl 2-amino-2-methyl-5-(4-propylphenoxy)pentanoate
CID 62549258
(4-ethoxycarbonylphenyl) 4-(4-propylphenyl)benzoate
CID 59917202
O-ethyl 2,2-dimethyl-4-oxo-4-(4-propylphenyl)butanethioate
CID 142771365
ethyl (Z)-2,2-difluoro-4-(4-propylphenyl)but-3-enoate
CID 163210304

Frequently Asked Questions

What is the IUPAC name of [3-ethoxy-2-(hydroxymethyl)-3-oxo-2-[[4-(4-propylphenyl)phenyl]methoxy]propyl] 2,2-dimethylpropanoate?
The IUPAC name of [3-ethoxy-2-(hydroxymethyl)-3-oxo-2-[[4-(4-propylphenyl)phenyl]methoxy]propyl] 2,2-dimethylpropanoate (CID 58354353) is [3-ethoxy-2-(hydroxymethyl)-3-oxo-2-[[4-(4-propylphenyl)phenyl]methoxy]propyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [3-ethoxy-2-(hydroxymethyl)-3-oxo-2-[[4-(4-propylphenyl)phenyl]methoxy]propyl] 2,2-dimethylpropanoate?
The canonical SMILES for [3-ethoxy-2-(hydroxymethyl)-3-oxo-2-[[4-(4-propylphenyl)phenyl]methoxy]propyl] 2,2-dimethylpropanoate is CCCc1ccc(-c2ccc(COC(CO)(COC(=O)C(C)(C)C)C(=O)OCC)cc2)cc1.
What is the InChIKey of [3-ethoxy-2-(hydroxymethyl)-3-oxo-2-[[4-(4-propylphenyl)phenyl]methoxy]propyl] 2,2-dimethylpropanoate?
The InChIKey is VLGNFKFOXASZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O6/c1-6-8-20-9-13-22(14-10-20)23-15-11-21(12-16-23)17-33-27(18-28,25(30)31-7-2)19-32-24(29)26(3,4)5/h9-16,28H,6-8,17-19H2,1-5H3.
What are the key properties of [3-ethoxy-2-(hydroxymethyl)-3-oxo-2-[[4-(4-propylphenyl)phenyl]methoxy]propyl] 2,2-dimethylpropanoate?
[3-ethoxy-2-(hydroxymethyl)-3-oxo-2-[[4-(4-propylphenyl)phenyl]methoxy]propyl] 2,2-dimethylpropanoate has a molecular weight of 456.58 g/mol, XLogP of 4.71, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethoxy-2-(hydroxymethyl)-3-oxo-2-[[4-(4-propylphenyl)phenyl]methoxy]propyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 58354353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).