ethyl 2-[(2,6-dichlorophenyl)-hydroxymethyl]pentanoate

C14H18Cl2O3 — CID 83043683

IUPACethyl 2-[(2,6-dichlorophenyl)-hydroxymethyl]pentanoate
SMILESCCCC(C(=O)OCC)C(O)c1c(Cl)cccc1Cl
InChIInChI=1S/C14H18Cl2O3/c1-3-6-9(14(18)19-4-2)13(17)12-10(15)7-5-8-11(12)16/h5,7-9,13,17H,3-4,6H2,1-2H3
InChIKeyRQBAXAWJWAAZOZ-UHFFFAOYSA-N
MW305.20 g/mol
LogP4.01
Rot. Bonds6

About ethyl 2-[(2,6-dichlorophenyl)-hydroxymethyl]pentanoate

ethyl 2-[(2,6-dichlorophenyl)-hydroxymethyl]pentanoate (PubChem CID 83043683) has the molecular formula C14H18Cl2O3 and a molecular weight of 305.20 g/mol. Its IUPAC name is ethyl 2-[(2,6-dichlorophenyl)-hydroxymethyl]pentanoate.

Molecular Properties

Compound Nameethyl 2-[(2,6-dichlorophenyl)-hydroxymethyl]pentanoate
PubChem CID83043683
Molecular FormulaC14H18Cl2O3
Molecular Weight305.20 g/mol
Exact Mass304.06
IUPAC Nameethyl 2-[(2,6-dichlorophenyl)-hydroxymethyl]pentanoate
SMILESCCCC(C(=O)OCC)C(O)c1c(Cl)cccc1Cl
InChIInChI=1S/C14H18Cl2O3/c1-3-6-9(14(18)19-4-2)13(17)12-10(15)7-5-8-11(12)16/h5,7-9,13,17H,3-4,6H2,1-2H3
InChIKeyRQBAXAWJWAAZOZ-UHFFFAOYSA-N
XLogP4.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.20
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

diethyl 2-[(2,6-dichlorophenyl)-hydroxymethyl]propanedioate
CID 62393511
ethyl 2-[3-chloro-2-(difluoromethyl)phenyl]-2-hydroxyacetate
CID 117416044
[1-(2,6-dichlorophenyl)-2-hydroxypentyl] carbamate
CID 123775116
ethyl 3-(2,6-dichlorophenyl)butanoate
CID 145081083
(1R)-1-(2,6-dichlorophenyl)hexane-1,2-diol
CID 66633917
ethyl N-[(2,6-dichlorophenyl)-(ethoxycarbonylamino)methyl]carbamate
CID 124926176
ethyl 2-(3-chloro-2-formylphenoxy)pentanoate
CID 83041251
ethyl 2-[(2-bromo-4-fluorophenyl)-hydroxymethyl]pentanoate
CID 114060845
ethyl 2-(3-chloro-2-hydroxyphenyl)-2-hydroxyacetate
CID 117333177
ethyl 2-[(3,5-difluorophenyl)-hydroxymethyl]pentanoate
CID 106532010
1-(2,6-dichlorophenyl)butan-1-amine
CID 112693515
(1S)-1-(2,6-dichlorophenyl)butan-1-amine
CID 130714755

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2,6-dichlorophenyl)-hydroxymethyl]pentanoate?
The IUPAC name of ethyl 2-[(2,6-dichlorophenyl)-hydroxymethyl]pentanoate (CID 83043683) is ethyl 2-[(2,6-dichlorophenyl)-hydroxymethyl]pentanoate.
What is the SMILES notation for ethyl 2-[(2,6-dichlorophenyl)-hydroxymethyl]pentanoate?
The canonical SMILES for ethyl 2-[(2,6-dichlorophenyl)-hydroxymethyl]pentanoate is CCCC(C(=O)OCC)C(O)c1c(Cl)cccc1Cl.
What is the InChIKey of ethyl 2-[(2,6-dichlorophenyl)-hydroxymethyl]pentanoate?
The InChIKey is RQBAXAWJWAAZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2O3/c1-3-6-9(14(18)19-4-2)13(17)12-10(15)7-5-8-11(12)16/h5,7-9,13,17H,3-4,6H2,1-2H3.
What are the key properties of ethyl 2-[(2,6-dichlorophenyl)-hydroxymethyl]pentanoate?
ethyl 2-[(2,6-dichlorophenyl)-hydroxymethyl]pentanoate has a molecular weight of 305.20 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2,6-dichlorophenyl)-hydroxymethyl]pentanoate is sourced from PubChem (CID 83043683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).