1-(2-chloroethoxy)ethyl 2,2-dimethylbutanoate;1-ethoxyethyl 2,2-dimethylbutanoate;methane;methoxymethyl 2,2-dimethylbutanoate;(6-methoxyoxan-2-yl) 2,2-dimethylbutanoate;(4-methyl-2-oxooxan-4-yl) 2,2-dimethylbutanoate;oxan-2-yl 2,2-dimethylbutanoate;(3-oxocyclohexyl) 2,2-dimethylbutanoate;(3-oxocyclopentyl) 2,2-dimethylbutanoate

C102H219ClO26 — CID 158147152

IUPAC1-(2-chloroethoxy)ethyl 2,2-dimethylbutanoate;1-ethoxyethyl 2,2-dimethylbutanoate;methane;methoxymethyl 2,2-dimethylbutanoate;(6-methoxyoxan-2-yl) 2,2-dimethylbutanoate;(4-methyl-2-oxooxan-4-yl) 2,2-dimethylbutanoate;oxan-2-yl 2,2-dimethylbutanoate;(3-oxocyclohexyl) 2,2-dimethylbutanoate;(3-oxocyclopentyl) 2,2-dimethylbutanoate
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC(C)OCCCl.CCC(C)(C)C(=O)OC1(C)CCOC(=O)C1.CCC(C)(C)C(=O)OC1CCC(=O)C1.CCC(C)(C)C(=O)OC1CCCC(=O)C1.CCC(C)(C)C(=O)OC1CCCC(OC)O1.CCC(C)(C)C(=O)OC1CCCCO1.CCC(C)(C)C(=O)OCOC.CCOC(C)OC(=O)C(C)(C)CC
InChIInChI=1S/C12H20O4.C12H22O4.C12H20O3.C11H18O3.C11H20O3.C10H19ClO3.C10H20O3.C8H16O3.16CH4/c1-5-11(2,3)10(14)16-12(4)6-7-15-9(13)8-12;1-5-12(2,3)11(13)16-10-8-6-7-9(14-4)15-10;1-4-12(2,3)11(14)15-10-7-5-6-9(13)8-10;1-4-11(2,3)10(13)14-9-6-5-8(12)7-9;1-4-11(2,3)10(12)14-9-7-5-6-8-13-9;1-5-10(3,4)9(12)14-8(2)13-7-6-11;1-6-10(4,5)9(11)13-8(3)12-7-2;1-5-8(2,3)7(9)11-6-10-4;;;;;;;;;;;;;;;;/h5-8H2,1-4H3;9-10H,5-8H2,1-4H3;10H,4-8H2,1-3H3;9H,4-7H2,1-3H3;9H,4-8H2,1-3H3;8H,5-7H2,1-4H3;8H,6-7H2,1-5H3;5-6H2,1-4H3;16*1H4
InChIKeyFUQRARQAARCWMU-UHFFFAOYSA-N
MW1897.30 g/mol
LogP28.25
Rot. Bonds31

About 1-(2-chloroethoxy)ethyl 2,2-dimethylbutanoate;1-ethoxyethyl 2,2-dimethylbutanoate;methane;methoxymethyl 2,2-dimethylbutanoate;(6-methoxyoxan-2-yl) 2,2-dimethylbutanoate;(4-methyl-2-oxooxan-4-yl) 2,2-dimethylbutanoate;oxan-2-yl 2,2-dimethylbutanoate;(3-oxocyclohexyl) 2,2-dimethylbutanoate;(3-oxocyclopentyl) 2,2-dimethylbutanoate

1-(2-chloroethoxy)ethyl 2,2-dimethylbutanoate;1-ethoxyethyl 2,2-dimethylbutanoate;methane;methoxymethyl 2,2-dimethylbutanoate;(6-methoxyoxan-2-yl) 2,2-dimethylbutanoate;(4-methyl-2-oxooxan-4-yl) 2,2-dimethylbutanoate;oxan-2-yl 2,2-dimethylbutanoate;(3-oxocyclohexyl) 2,2-dimethylbutanoate;(3-oxocyclopentyl) 2,2-dimethylbutanoate (PubChem CID 158147152) has the molecular formula C102H219ClO26 and a molecular weight of 1897.30 g/mol. Its IUPAC name is 1-(2-chloroethoxy)ethyl 2,2-dimethylbutanoate;1-ethoxyethyl 2,2-dimethylbutanoate;methane;methoxymethyl 2,2-dimethylbutanoate;(6-methoxyoxan-2-yl) 2,2-dimethylbutanoate;(4-methyl-2-oxooxan-4-yl) 2,2-dimethylbutanoate;oxan-2-yl 2,2-dimethylbutanoate;(3-oxocyclohexyl) 2,2-dimethylbutanoate;(3-oxocyclopentyl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name1-(2-chloroethoxy)ethyl 2,2-dimethylbutanoate;1-ethoxyethyl 2,2-dimethylbutanoate;methane;methoxymethyl 2,2-dimethylbutanoate;(6-methoxyoxan-2-yl) 2,2-dimethylbutanoate;(4-methyl-2-oxooxan-4-yl) 2,2-dimethylbutanoate;oxan-2-yl 2,2-dimethylbutanoate;(3-oxocyclohexyl) 2,2-dimethylbutanoate;(3-oxocyclopentyl) 2,2-dimethylbutanoate
PubChem CID158147152
Molecular FormulaC102H219ClO26
Molecular Weight1897.30 g/mol
Exact Mass1895.55
IUPAC Name1-(2-chloroethoxy)ethyl 2,2-dimethylbutanoate;1-ethoxyethyl 2,2-dimethylbutanoate;methane;methoxymethyl 2,2-dimethylbutanoate;(6-methoxyoxan-2-yl) 2,2-dimethylbutanoate;(4-methyl-2-oxooxan-4-yl) 2,2-dimethylbutanoate;oxan-2-yl 2,2-dimethylbutanoate;(3-oxocyclohexyl) 2,2-dimethylbutanoate;(3-oxocyclopentyl) 2,2-dimethylbutanoate
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC(C)OCCCl.CCC(C)(C)C(=O)OC1(C)CCOC(=O)C1.CCC(C)(C)C(=O)OC1CCC(=O)C1.CCC(C)(C)C(=O)OC1CCCC(=O)C1.CCC(C)(C)C(=O)OC1CCCC(OC)O1.CCC(C)(C)C(=O)OC1CCCCO1.CCC(C)(C)C(=O)OCOC.CCOC(C)OC(=O)C(C)(C)CC
InChIInChI=1S/C12H20O4.C12H22O4.C12H20O3.C11H18O3.C11H20O3.C10H19ClO3.C10H20O3.C8H16O3.16CH4/c1-5-11(2,3)10(14)16-12(4)6-7-15-9(13)8-12;1-5-12(2,3)11(13)16-10-8-6-7-9(14-4)15-10;1-4-12(2,3)11(14)15-10-7-5-6-9(13)8-10;1-4-11(2,3)10(13)14-9-6-5-8(12)7-9;1-4-11(2,3)10(12)14-9-7-5-6-8-13-9;1-5-10(3,4)9(12)14-8(2)13-7-6-11;1-6-10(4,5)9(11)13-8(3)12-7-2;1-5-8(2,3)7(9)11-6-10-4;;;;;;;;;;;;;;;;/h5-8H2,1-4H3;9-10H,5-8H2,1-4H3;10H,4-8H2,1-3H3;9H,4-7H2,1-3H3;9H,4-8H2,1-3H3;8H,5-7H2,1-4H3;8H,6-7H2,1-5H3;5-6H2,1-4H3;16*1H4
InChIKeyFUQRARQAARCWMU-UHFFFAOYSA-N
XLogP28.25
TPSA326.22 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds31
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001897.30
LogP ≤ 528.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-(2-chloroethoxy)ethyl 2,2-dimethylbutanoate;1-ethoxyethyl 2,2-dimethylbutanoate;methane;methoxymethyl 2,2-dimethylbutanoate;(6-methoxyoxan-2-yl) 2,2-dimethylbutanoate;(4-methyl-2-oxooxan-4-yl) 2,2-dimethylbutanoate;oxan-2-yl 2,2-dimethylbutanoate;(3-oxocyclohexyl) 2,2-dimethylbutanoate;(3-oxocyclopentyl) 2,2-dimethylbutanoate with MolForge

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Related Compounds

1-(2-acetyloxyethoxy)ethyl 2,2-dimethylbutanoate;1-chloropropan-2-yl 2,2-dimethylbutanoate;1-ethoxyethyl 2,2-dimethylbutanoate;methane;2-methoxyethyl 2,2-dimethylbutanoate;methoxymethyl 2,2-dimethylbutanoate;1-O-methyl 4-O-(2-methylbut-3-en-2-yl) 2,3-dimethylbutanedioate;1-O-methyl 4-O-(1-methylcyclohexyl) 2,3-dimethylbutanedioate;1-O-methyl 4-O-(oxan-2-yl) 2,3-dimethylbutanedioate
CID 158086623
2-hydroxyethyl 2,2-dimethylbutanoate;oxan-2-yl 2,2-dimethylbutanoate
CID 158680626
bis((1-ethylcyclopentyl) 2,2-dimethylbutanoate);bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);methane;(4-methyl-2-oxooxan-4-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 158165158
cyclohexylmethoxymethyl 2,2-dimethylbutanoate;cyclopentylmethoxymethyl 2,2-dimethylbutanoate;1-ethoxyethyl 2,2-dimethylbutanoate;1-methoxyethyl 2,2-dimethylbutanoate;methoxymethyl 2,2-dimethylbutanoate;(1-methylcyclohexyl)methoxymethyl 2,2-dimethylbutanoate;propoxymethyl 2,2-dimethylbutanoate
CID 159727231
5-O-tert-butyl 1-O-(4-methyl-2-oxooxan-4-yl) 2-ethyl-2,4-dimethylpentanedioate
CID 20675711
2-hydroxyethyl 2,2-dimethylbutanoate;(4-methyl-2-oxooxan-4-yl) 2,2-dimethylbutanoate;(2-methyl-5-oxooxolan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 162221329
1-butan-2-yl-4-tert-butylbenzene;bis(1-butan-2-yl-3,5-ditert-butylbenzene);1-ethoxyethyl 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 9-(2,2-dimethylbutanoyloxy)-4-oxotricyclo[4.2.1.03,7]nonane-3-carboxylate;bis([2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl] 2,2-dimethylbutanoate);oxan-2-yl 2,2-dimethylbutanoate
CID 159832596
3-ethyl-3-methyloxolan-2-one;3-ethyl-3,5,5-trimethyloxolan-2-one;[2-(methoxymethyl)-2-methyl-5-oxooxolan-3-yl] 2,2-dimethylbutanoate;(2,2,3-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 160924170
5-O-methoxysulfinyl 1-O-(4-methyl-2-oxooxan-4-yl) 2-ethyl-2,4-dimethylpentanedioate
CID 20675708
[4-(1-ethoxyethoxy)cyclohexyl] 2,2-dimethylbutanoate
CID 58040859
(4-methyl-2-oxooxan-4-yl) 2-methylpropanoate
CID 71022077
(4-methyl-2-oxooxan-4-yl) 6-[4-(1-ethoxyethoxy)phenyl]-2-ethyl-4-(4-hydroxyphenyl)-2-methylheptanoate
CID 20675707

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethoxy)ethyl 2,2-dimethylbutanoate;1-ethoxyethyl 2,2-dimethylbutanoate;methane;methoxymethyl 2,2-dimethylbutanoate;(6-methoxyoxan-2-yl) 2,2-dimethylbutanoate;(4-methyl-2-oxooxan-4-yl) 2,2-dimethylbutanoate;oxan-2-yl 2,2-dimethylbutanoate;(3-oxocyclohexyl) 2,2-dimethylbutanoate;(3-oxocyclopentyl) 2,2-dimethylbutanoate?
The IUPAC name of 1-(2-chloroethoxy)ethyl 2,2-dimethylbutanoate;1-ethoxyethyl 2,2-dimethylbutanoate;methane;methoxymethyl 2,2-dimethylbutanoate;(6-methoxyoxan-2-yl) 2,2-dimethylbutanoate;(4-methyl-2-oxooxan-4-yl) 2,2-dimethylbutanoate;oxan-2-yl 2,2-dimethylbutanoate;(3-oxocyclohexyl) 2,2-dimethylbutanoate;(3-oxocyclopentyl) 2,2-dimethylbutanoate (CID 158147152) is 1-(2-chloroethoxy)ethyl 2,2-dimethylbutanoate;1-ethoxyethyl 2,2-dimethylbutanoate;methane;methoxymethyl 2,2-dimethylbutanoate;(6-methoxyoxan-2-yl) 2,2-dimethylbutanoate;(4-methyl-2-oxooxan-4-yl) 2,2-dimethylbutanoate;oxan-2-yl 2,2-dimethylbutanoate;(3-oxocyclohexyl) 2,2-dimethylbutanoate;(3-oxocyclopentyl) 2,2-dimethylbutanoate.
What is the SMILES notation for 1-(2-chloroethoxy)ethyl 2,2-dimethylbutanoate;1-ethoxyethyl 2,2-dimethylbutanoate;methane;methoxymethyl 2,2-dimethylbutanoate;(6-methoxyoxan-2-yl) 2,2-dimethylbutanoate;(4-methyl-2-oxooxan-4-yl) 2,2-dimethylbutanoate;oxan-2-yl 2,2-dimethylbutanoate;(3-oxocyclohexyl) 2,2-dimethylbutanoate;(3-oxocyclopentyl) 2,2-dimethylbutanoate?
The canonical SMILES for 1-(2-chloroethoxy)ethyl 2,2-dimethylbutanoate;1-ethoxyethyl 2,2-dimethylbutanoate;methane;methoxymethyl 2,2-dimethylbutanoate;(6-methoxyoxan-2-yl) 2,2-dimethylbutanoate;(4-methyl-2-oxooxan-4-yl) 2,2-dimethylbutanoate;oxan-2-yl 2,2-dimethylbutanoate;(3-oxocyclohexyl) 2,2-dimethylbutanoate;(3-oxocyclopentyl) 2,2-dimethylbutanoate is C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC(C)OCCCl.CCC(C)(C)C(=O)OC1(C)CCOC(=O)C1.CCC(C)(C)C(=O)OC1CCC(=O)C1.CCC(C)(C)C(=O)OC1CCCC(=O)C1.CCC(C)(C)C(=O)OC1CCCC(OC)O1.CCC(C)(C)C(=O)OC1CCCCO1.CCC(C)(C)C(=O)OCOC.CCOC(C)OC(=O)C(C)(C)CC.
What is the InChIKey of 1-(2-chloroethoxy)ethyl 2,2-dimethylbutanoate;1-ethoxyethyl 2,2-dimethylbutanoate;methane;methoxymethyl 2,2-dimethylbutanoate;(6-methoxyoxan-2-yl) 2,2-dimethylbutanoate;(4-methyl-2-oxooxan-4-yl) 2,2-dimethylbutanoate;oxan-2-yl 2,2-dimethylbutanoate;(3-oxocyclohexyl) 2,2-dimethylbutanoate;(3-oxocyclopentyl) 2,2-dimethylbutanoate?
The InChIKey is FUQRARQAARCWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4.C12H22O4.C12H20O3.C11H18O3.C11H20O3.C10H19ClO3.C10H20O3.C8H16O3.16CH4/c1-5-11(2,3)10(14)16-12(4)6-7-15-9(13)8-12;1-5-12(2,3)11(13)16-10-8-6-7-9(14-4)15-10;1-4-12(2,3)11(14)15-10-7-5-6-9(13)8-10;1-4-11(2,3)10(13)14-9-6-5-8(12)7-9;1-4-11(2,3)10(12)14-9-7-5-6-8-13-9;1-5-10(3,4)9(12)14-8(2)13-7-6-11;1-6-10(4,5)9(11)13-8(3)12-7-2;1-5-8(2,3)7(9)11-6-10-4;;;;;;;;;;;;;;;;/h5-8H2,1-4H3;9-10H,5-8H2,1-4H3;10H,4-8H2,1-3H3;9H,4-7H2,1-3H3;9H,4-8H2,1-3H3;8H,5-7H2,1-4H3;8H,6-7H2,1-5H3;5-6H2,1-4H3;16*1H4.
What are the key properties of 1-(2-chloroethoxy)ethyl 2,2-dimethylbutanoate;1-ethoxyethyl 2,2-dimethylbutanoate;methane;methoxymethyl 2,2-dimethylbutanoate;(6-methoxyoxan-2-yl) 2,2-dimethylbutanoate;(4-methyl-2-oxooxan-4-yl) 2,2-dimethylbutanoate;oxan-2-yl 2,2-dimethylbutanoate;(3-oxocyclohexyl) 2,2-dimethylbutanoate;(3-oxocyclopentyl) 2,2-dimethylbutanoate?
1-(2-chloroethoxy)ethyl 2,2-dimethylbutanoate;1-ethoxyethyl 2,2-dimethylbutanoate;methane;methoxymethyl 2,2-dimethylbutanoate;(6-methoxyoxan-2-yl) 2,2-dimethylbutanoate;(4-methyl-2-oxooxan-4-yl) 2,2-dimethylbutanoate;oxan-2-yl 2,2-dimethylbutanoate;(3-oxocyclohexyl) 2,2-dimethylbutanoate;(3-oxocyclopentyl) 2,2-dimethylbutanoate has a molecular weight of 1897.30 g/mol, XLogP of 28.25, 31 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethoxy)ethyl 2,2-dimethylbutanoate;1-ethoxyethyl 2,2-dimethylbutanoate;methane;methoxymethyl 2,2-dimethylbutanoate;(6-methoxyoxan-2-yl) 2,2-dimethylbutanoate;(4-methyl-2-oxooxan-4-yl) 2,2-dimethylbutanoate;oxan-2-yl 2,2-dimethylbutanoate;(3-oxocyclohexyl) 2,2-dimethylbutanoate;(3-oxocyclopentyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 158147152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).