1-chloro-3-(1-chloro-3-ethoxypropan-2-yl)oxy-2-methylpropane;1-chloro-3-ethoxypropan-2-ol;tetrakis(2-[(1-chloro-3-ethoxypropan-2-yl)oxymethyl]oxirane);pentakis(cyclohexane);tris(2-(ethoxymethyl)oxirane);3-ethoxypropane-1,2-diol;oxiran-2-ylmethanol

C99H197Cl7O27 — CID 162034039

IUPAC1-chloro-3-(1-chloro-3-ethoxypropan-2-yl)oxy-2-methylpropane;1-chloro-3-ethoxypropan-2-ol;tetrakis(2-[(1-chloro-3-ethoxypropan-2-yl)oxymethyl]oxirane);pentakis(cyclohexane);tris(2-(ethoxymethyl)oxirane);3-ethoxypropane-1,2-diol;oxiran-2-ylmethanol
SMILESC1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.CCOCC(CCl)OCC(C)CCl.CCOCC(CCl)OCC1CO1.CCOCC(CCl)OCC1CO1.CCOCC(CCl)OCC1CO1.CCOCC(CCl)OCC1CO1.CCOCC(O)CCl.CCOCC(O)CO.CCOCC1CO1.CCOCC1CO1.CCOCC1CO1.OCC1CO1
InChIInChI=1S/C9H18Cl2O2.4C8H15ClO3.5C6H12.C5H11ClO2.C5H12O3.3C5H10O2.C3H6O2/c1-3-12-7-9(5-11)13-6-8(2)4-10;4*1-2-10-4-7(3-9)11-5-8-6-12-8;5*1-2-4-6-5-3-1;2*1-2-8-4-5(7)3-6;3*1-2-6-3-5-4-7-5;4-1-3-2-5-3/h8-9H,3-7H2,1-2H3;4*7-8H,2-6H2,1H3;5*1-6H2;5,7H,2-4H2,1H3;5-7H,2-4H2,1H3;3*5H,2-4H2,1H3;3-4H,1-2H2
InChIKeyYWKGUMBMNJQSQI-UHFFFAOYSA-N
MW2067.81 g/mol
LogP19.05
Rot. Bonds54

About 1-chloro-3-(1-chloro-3-ethoxypropan-2-yl)oxy-2-methylpropane;1-chloro-3-ethoxypropan-2-ol;tetrakis(2-[(1-chloro-3-ethoxypropan-2-yl)oxymethyl]oxirane);pentakis(cyclohexane);tris(2-(ethoxymethyl)oxirane);3-ethoxypropane-1,2-diol;oxiran-2-ylmethanol

1-chloro-3-(1-chloro-3-ethoxypropan-2-yl)oxy-2-methylpropane;1-chloro-3-ethoxypropan-2-ol;tetrakis(2-[(1-chloro-3-ethoxypropan-2-yl)oxymethyl]oxirane);pentakis(cyclohexane);tris(2-(ethoxymethyl)oxirane);3-ethoxypropane-1,2-diol;oxiran-2-ylmethanol (PubChem CID 162034039) has the molecular formula C99H197Cl7O27 and a molecular weight of 2067.81 g/mol. Its IUPAC name is 1-chloro-3-(1-chloro-3-ethoxypropan-2-yl)oxy-2-methylpropane;1-chloro-3-ethoxypropan-2-ol;tetrakis(2-[(1-chloro-3-ethoxypropan-2-yl)oxymethyl]oxirane);pentakis(cyclohexane);tris(2-(ethoxymethyl)oxirane);3-ethoxypropane-1,2-diol;oxiran-2-ylmethanol.

Molecular Properties

Compound Name1-chloro-3-(1-chloro-3-ethoxypropan-2-yl)oxy-2-methylpropane;1-chloro-3-ethoxypropan-2-ol;tetrakis(2-[(1-chloro-3-ethoxypropan-2-yl)oxymethyl]oxirane);pentakis(cyclohexane);tris(2-(ethoxymethyl)oxirane);3-ethoxypropane-1,2-diol;oxiran-2-ylmethanol
PubChem CID162034039
Molecular FormulaC99H197Cl7O27
Molecular Weight2067.81 g/mol
Exact Mass2063.19
IUPAC Name1-chloro-3-(1-chloro-3-ethoxypropan-2-yl)oxy-2-methylpropane;1-chloro-3-ethoxypropan-2-ol;tetrakis(2-[(1-chloro-3-ethoxypropan-2-yl)oxymethyl]oxirane);pentakis(cyclohexane);tris(2-(ethoxymethyl)oxirane);3-ethoxypropane-1,2-diol;oxiran-2-ylmethanol
SMILESC1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.CCOCC(CCl)OCC(C)CCl.CCOCC(CCl)OCC1CO1.CCOCC(CCl)OCC1CO1.CCOCC(CCl)OCC1CO1.CCOCC(CCl)OCC1CO1.CCOCC(O)CCl.CCOCC(O)CO.CCOCC1CO1.CCOCC1CO1.CCOCC1CO1.OCC1CO1
InChIInChI=1S/C9H18Cl2O2.4C8H15ClO3.5C6H12.C5H11ClO2.C5H12O3.3C5H10O2.C3H6O2/c1-3-12-7-9(5-11)13-6-8(2)4-10;4*1-2-10-4-7(3-9)11-5-8-6-12-8;5*1-2-4-6-5-3-1;2*1-2-8-4-5(7)3-6;3*1-2-6-3-5-4-7-5;4-1-3-2-5-3/h8-9H,3-7H2,1-2H3;4*7-8H,2-6H2,1H3;5*1-6H2;5,7H,2-4H2,1H3;5-7H,2-4H2,1H3;3*5H,2-4H2,1H3;3-4H,1-2H2
InChIKeyYWKGUMBMNJQSQI-UHFFFAOYSA-N
XLogP19.05
TPSA319.61 Ų
H-Bond Donors4
H-Bond Acceptors27
Rotatable Bonds54
Heavy Atoms133
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002067.81
LogP ≤ 519.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 1-chloro-3-(1-chloro-3-ethoxypropan-2-yl)oxy-2-methylpropane;1-chloro-3-ethoxypropan-2-ol;tetrakis(2-[(1-chloro-3-ethoxypropan-2-yl)oxymethyl]oxirane);pentakis(cyclohexane);tris(2-(ethoxymethyl)oxirane);3-ethoxypropane-1,2-diol;oxiran-2-ylmethanol with MolForge

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Related Compounds

(2R)-2-[[(2S)-oxiran-2-yl]methoxy]-3-[[(2R)-oxiran-2-yl]methoxy]propan-1-ol
CID 93477933
2-[[1-chloro-3-(1,3-dichloropropan-2-yloxy)propan-2-yl]oxymethyl]oxirane
CID 91994198
bis(trifluoromethylsulfonyloxy)tin;ethanol;3-[1-hydroxy-3-(oxiran-2-ylmethoxy)propan-2-yl]oxypropane-1,2-diol;oxiran-2-ylmethanol
CID 158894636
cyclohexane;1-[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]-3-ethoxypropan-2-ol;2-(ethoxymethyl)oxirane
CID 158042815
2,3-bis(oxiran-2-ylmethoxy)propan-1-ol;2-[2-(oxiran-2-ylmethoxy)ethoxymethyl]oxirane
CID 158197483
ethoxyethane;2-(oxiran-2-ylmethoxymethyl)oxirane;propane-1,2-diol
CID 146198033
2-(1-chlorobutan-2-yloxymethyl)oxirane
CID 58763744
2-[[1-(ethoxymethoxy)-3-(oxiran-2-ylmethoxy)propan-2-yl]oxymethyl]oxirane
CID 134214462
3-[3-[3-[1-[3-[1-(2,3-dihydroxypropoxy)-3-(oxiran-2-ylmethoxy)propan-2-yl]oxy-2-[3-hydroxy-4-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]butoxy]propoxy]-3-(oxiran-2-ylmethoxy)propan-2-yl]oxy-2-hydroxypropoxy]-2-hydroxypropoxy]propane-1,2-diol
CID 166046749
(2S)-2-[[(2R)-1-chloro-3-prop-2-enoxypropan-2-yl]oxymethyl]oxirane
CID 40531294
2-(chloromethyl)oxirane;3-(2,3-dihydroxypropylperoxy)propane-1,2-diol
CID 174844944
(2S)-2-[[1-(oxiran-2-ylmethoxy)-3-[[(2R)-oxiran-2-yl]methoxy]propan-2-yl]oxymethyl]oxirane
CID 155237775

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(1-chloro-3-ethoxypropan-2-yl)oxy-2-methylpropane;1-chloro-3-ethoxypropan-2-ol;tetrakis(2-[(1-chloro-3-ethoxypropan-2-yl)oxymethyl]oxirane);pentakis(cyclohexane);tris(2-(ethoxymethyl)oxirane);3-ethoxypropane-1,2-diol;oxiran-2-ylmethanol?
The IUPAC name of 1-chloro-3-(1-chloro-3-ethoxypropan-2-yl)oxy-2-methylpropane;1-chloro-3-ethoxypropan-2-ol;tetrakis(2-[(1-chloro-3-ethoxypropan-2-yl)oxymethyl]oxirane);pentakis(cyclohexane);tris(2-(ethoxymethyl)oxirane);3-ethoxypropane-1,2-diol;oxiran-2-ylmethanol (CID 162034039) is 1-chloro-3-(1-chloro-3-ethoxypropan-2-yl)oxy-2-methylpropane;1-chloro-3-ethoxypropan-2-ol;tetrakis(2-[(1-chloro-3-ethoxypropan-2-yl)oxymethyl]oxirane);pentakis(cyclohexane);tris(2-(ethoxymethyl)oxirane);3-ethoxypropane-1,2-diol;oxiran-2-ylmethanol.
What is the SMILES notation for 1-chloro-3-(1-chloro-3-ethoxypropan-2-yl)oxy-2-methylpropane;1-chloro-3-ethoxypropan-2-ol;tetrakis(2-[(1-chloro-3-ethoxypropan-2-yl)oxymethyl]oxirane);pentakis(cyclohexane);tris(2-(ethoxymethyl)oxirane);3-ethoxypropane-1,2-diol;oxiran-2-ylmethanol?
The canonical SMILES for 1-chloro-3-(1-chloro-3-ethoxypropan-2-yl)oxy-2-methylpropane;1-chloro-3-ethoxypropan-2-ol;tetrakis(2-[(1-chloro-3-ethoxypropan-2-yl)oxymethyl]oxirane);pentakis(cyclohexane);tris(2-(ethoxymethyl)oxirane);3-ethoxypropane-1,2-diol;oxiran-2-ylmethanol is C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.CCOCC(CCl)OCC(C)CCl.CCOCC(CCl)OCC1CO1.CCOCC(CCl)OCC1CO1.CCOCC(CCl)OCC1CO1.CCOCC(CCl)OCC1CO1.CCOCC(O)CCl.CCOCC(O)CO.CCOCC1CO1.CCOCC1CO1.CCOCC1CO1.OCC1CO1.
What is the InChIKey of 1-chloro-3-(1-chloro-3-ethoxypropan-2-yl)oxy-2-methylpropane;1-chloro-3-ethoxypropan-2-ol;tetrakis(2-[(1-chloro-3-ethoxypropan-2-yl)oxymethyl]oxirane);pentakis(cyclohexane);tris(2-(ethoxymethyl)oxirane);3-ethoxypropane-1,2-diol;oxiran-2-ylmethanol?
The InChIKey is YWKGUMBMNJQSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18Cl2O2.4C8H15ClO3.5C6H12.C5H11ClO2.C5H12O3.3C5H10O2.C3H6O2/c1-3-12-7-9(5-11)13-6-8(2)4-10;4*1-2-10-4-7(3-9)11-5-8-6-12-8;5*1-2-4-6-5-3-1;2*1-2-8-4-5(7)3-6;3*1-2-6-3-5-4-7-5;4-1-3-2-5-3/h8-9H,3-7H2,1-2H3;4*7-8H,2-6H2,1H3;5*1-6H2;5,7H,2-4H2,1H3;5-7H,2-4H2,1H3;3*5H,2-4H2,1H3;3-4H,1-2H2.
What are the key properties of 1-chloro-3-(1-chloro-3-ethoxypropan-2-yl)oxy-2-methylpropane;1-chloro-3-ethoxypropan-2-ol;tetrakis(2-[(1-chloro-3-ethoxypropan-2-yl)oxymethyl]oxirane);pentakis(cyclohexane);tris(2-(ethoxymethyl)oxirane);3-ethoxypropane-1,2-diol;oxiran-2-ylmethanol?
1-chloro-3-(1-chloro-3-ethoxypropan-2-yl)oxy-2-methylpropane;1-chloro-3-ethoxypropan-2-ol;tetrakis(2-[(1-chloro-3-ethoxypropan-2-yl)oxymethyl]oxirane);pentakis(cyclohexane);tris(2-(ethoxymethyl)oxirane);3-ethoxypropane-1,2-diol;oxiran-2-ylmethanol has a molecular weight of 2067.81 g/mol, XLogP of 19.05, 54 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(1-chloro-3-ethoxypropan-2-yl)oxy-2-methylpropane;1-chloro-3-ethoxypropan-2-ol;tetrakis(2-[(1-chloro-3-ethoxypropan-2-yl)oxymethyl]oxirane);pentakis(cyclohexane);tris(2-(ethoxymethyl)oxirane);3-ethoxypropane-1,2-diol;oxiran-2-ylmethanol is sourced from PubChem (CID 162034039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).