ethane;ethyl 2-methyl-2-phenoxypropanoate;phenol

C22H34O4 — CID 159600538

IUPACethane;ethyl 2-methyl-2-phenoxypropanoate;phenol
SMILESCC.CC.CCOC(=O)C(C)(C)Oc1ccccc1.Oc1ccccc1
InChIInChI=1S/C12H16O3.C6H6O.2C2H6/c1-4-14-11(13)12(2,3)15-10-8-6-5-7-9-10;7-6-4-2-1-3-5-6;2*1-2/h5-9H,4H2,1-3H3;1-5,7H;2*1-2H3
InChIKeyMLKNQODPZVPRSN-UHFFFAOYSA-N
MW362.51 g/mol
LogP5.85
Rot. Bonds4

About ethane;ethyl 2-methyl-2-phenoxypropanoate;phenol

ethane;ethyl 2-methyl-2-phenoxypropanoate;phenol (PubChem CID 159600538) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is ethane;ethyl 2-methyl-2-phenoxypropanoate;phenol.

Molecular Properties

Compound Nameethane;ethyl 2-methyl-2-phenoxypropanoate;phenol
PubChem CID159600538
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Nameethane;ethyl 2-methyl-2-phenoxypropanoate;phenol
SMILESCC.CC.CCOC(=O)C(C)(C)Oc1ccccc1.Oc1ccccc1
InChIInChI=1S/C12H16O3.C6H6O.2C2H6/c1-4-14-11(13)12(2,3)15-10-8-6-5-7-9-10;7-6-4-2-1-3-5-6;2*1-2/h5-9H,4H2,1-3H3;1-5,7H;2*1-2H3
InChIKeyMLKNQODPZVPRSN-UHFFFAOYSA-N
XLogP5.85
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.51
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethane;ethyl 2-methyl-2-phenoxypropanoate;phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-methyl-2-[4-(phenoxymethyl)phenoxy]propanoate
CID 154100490
ethyl 2-[4-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]phenoxy]-2-methylpropanoate
CID 3063023
ethyl 2-methyl-2-[4-[2-(2-phenylethylamino)ethyl]phenoxy]propanoate
CID 59298851
ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;hydroiodide
CID 175590665
ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;dihydrate
CID 70531737
ethyl 2-(3-fluorophenoxy)-2-methylpropanoate
CID 58243746
ethyl 2-phenoxy-2,2-diphenylacetate
CID 134961459
ethyl 2-[4-(2-amino-2-oxoethyl)phenoxy]-2-methylpropanoate
CID 156541205
ethyl 2-(4-ethynylphenoxy)-2-methylpropanoate
CID 21494890
ethyl 2-[4-(bromomethyl)phenoxy]-2-methylpropanoate;ethyl 2-bromo-2-methylpropanoate;ethyl 2-[4-(hydroxymethyl)phenoxy]-2-methylpropanoate;4-(hydroxymethyl)phenol;molecular hydrogen;tetrabromomethane
CID 157217527
ethyl 2-methyl-2-[4-[2-(3-phenylpropylamino)ethyl]phenoxy]propanoate
CID 69099777
4-(2-methyl-1-oxo-1-phenylmethoxypropan-2-yl)oxybenzoic acid
CID 67548633

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 2-methyl-2-phenoxypropanoate;phenol?
The IUPAC name of ethane;ethyl 2-methyl-2-phenoxypropanoate;phenol (CID 159600538) is ethane;ethyl 2-methyl-2-phenoxypropanoate;phenol.
What is the SMILES notation for ethane;ethyl 2-methyl-2-phenoxypropanoate;phenol?
The canonical SMILES for ethane;ethyl 2-methyl-2-phenoxypropanoate;phenol is CC.CC.CCOC(=O)C(C)(C)Oc1ccccc1.Oc1ccccc1.
What is the InChIKey of ethane;ethyl 2-methyl-2-phenoxypropanoate;phenol?
The InChIKey is MLKNQODPZVPRSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3.C6H6O.2C2H6/c1-4-14-11(13)12(2,3)15-10-8-6-5-7-9-10;7-6-4-2-1-3-5-6;2*1-2/h5-9H,4H2,1-3H3;1-5,7H;2*1-2H3.
What are the key properties of ethane;ethyl 2-methyl-2-phenoxypropanoate;phenol?
ethane;ethyl 2-methyl-2-phenoxypropanoate;phenol has a molecular weight of 362.51 g/mol, XLogP of 5.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 2-methyl-2-phenoxypropanoate;phenol is sourced from PubChem (CID 159600538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).