ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;dihydrate

C12H19ClO5 — CID 70531737

IUPACethyl 2-(4-chlorophenoxy)-2-methylpropanoate;dihydrate
SMILESCCOC(=O)C(C)(C)Oc1ccc(Cl)cc1.O.O
InChIInChI=1S/C12H15ClO3.2H2O/c1-4-15-11(14)12(2,3)16-10-7-5-9(13)6-8-10;;/h5-8H,4H2,1-3H3;2*1H2
InChIKeyWVQLIYBOJSDWBV-UHFFFAOYSA-N
MW278.73 g/mol
LogP1.41
Rot. Bonds4

About ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;dihydrate

ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;dihydrate (PubChem CID 70531737) has the molecular formula C12H19ClO5 and a molecular weight of 278.73 g/mol. Its IUPAC name is ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;dihydrate.

Molecular Properties

Compound Nameethyl 2-(4-chlorophenoxy)-2-methylpropanoate;dihydrate
PubChem CID70531737
Molecular FormulaC12H19ClO5
Molecular Weight278.73 g/mol
Exact Mass278.09
IUPAC Nameethyl 2-(4-chlorophenoxy)-2-methylpropanoate;dihydrate
SMILESCCOC(=O)C(C)(C)Oc1ccc(Cl)cc1.O.O
InChIInChI=1S/C12H15ClO3.2H2O/c1-4-15-11(14)12(2,3)16-10-7-5-9(13)6-8-10;;/h5-8H,4H2,1-3H3;2*1H2
InChIKeyWVQLIYBOJSDWBV-UHFFFAOYSA-N
XLogP1.41
TPSA98.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.73
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;hydroiodide
CID 175590665
ethyl 2-[4-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]phenoxy]-2-methylpropanoate
CID 3063023
[3-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxy-2-hydroxypropyl] 2-(4-chlorophenoxy)-2-methylpropanoate
CID 22768000
propyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 71360491
2,2-bis(4-chlorophenoxy)-3-ethoxy-3-oxopropanoic acid
CID 154167091
1-chloro-4-(3-ethoxy-2-methylbut-3-en-2-yl)oxybenzene
CID 118144711
ethyl 2-(4-chlorophenoxy)-2-propylpentanoate
CID 141284185
ethyl 2-[4-(2-amino-2-oxoethyl)phenoxy]-2-methylpropanoate
CID 156541205
ethyl 2-(4-ethynylphenoxy)-2-methylpropanoate
CID 21494890
(2,3,4,5,6-pentafluorophenyl)methyl 2-(4-chlorophenoxy)-2-methylpropanoate
CID 524789
phenacyl 2-(4-chlorophenoxy)-2-methylpropanoate
CID 782046
1-bromopropyl 2-(4-chlorophenoxy)-2-methylpropanoate
CID 174991431

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;dihydrate?
The IUPAC name of ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;dihydrate (CID 70531737) is ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;dihydrate.
What is the SMILES notation for ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;dihydrate?
The canonical SMILES for ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;dihydrate is CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1.O.O.
What is the InChIKey of ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;dihydrate?
The InChIKey is WVQLIYBOJSDWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO3.2H2O/c1-4-15-11(14)12(2,3)16-10-7-5-9(13)6-8-10;;/h5-8H,4H2,1-3H3;2*1H2.
What are the key properties of ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;dihydrate?
ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;dihydrate has a molecular weight of 278.73 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;dihydrate is sourced from PubChem (CID 70531737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).