1,4-bis(ethenoxy)cyclohexane;2-[[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]methyl]oxirane;3-ethyl-3-[(3-ethyloxetan-3-yl)methoxymethyl]oxetane;1-methyl-4-(2-methyloxiran-2-yl)-7-oxabicyclo[4.1.0]heptane

C43H74O11 — CID 159342167

IUPAC1,4-bis(ethenoxy)cyclohexane;2-[[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]methyl]oxirane;3-ethyl-3-[(3-ethyloxetan-3-yl)methoxymethyl]oxetane;1-methyl-4-(2-methyloxiran-2-yl)-7-oxabicyclo[4.1.0]heptane
SMILESC=COC1CCC(OC=C)CC1.CC(C)(COCC1CO1)COCC1CO1.CC1(C2CCC3(C)OC3C2)CO1.CCC1(COCC2(CC)COC2)COC1
InChIInChI=1S/C12H22O3.C11H20O4.2C10H16O2/c1-3-11(5-13-6-11)9-15-10-12(4-2)7-14-8-12;1-11(2,7-12-3-9-5-14-9)8-13-4-10-6-15-10;1-9-4-3-7(5-8(9)12-9)10(2)6-11-10;1-3-11-9-5-7-10(8-6-9)12-4-2/h3-10H2,1-2H3;9-10H,3-8H2,1-2H3;7-8H,3-6H2,1-2H3;3-4,9-10H,1-2,5-8H2
InChIKeyLGGRWRZLFGDUKU-UHFFFAOYSA-N
MW767.05 g/mol
LogP7.05
Rot. Bonds19

About 1,4-bis(ethenoxy)cyclohexane;2-[[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]methyl]oxirane;3-ethyl-3-[(3-ethyloxetan-3-yl)methoxymethyl]oxetane;1-methyl-4-(2-methyloxiran-2-yl)-7-oxabicyclo[4.1.0]heptane

1,4-bis(ethenoxy)cyclohexane;2-[[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]methyl]oxirane;3-ethyl-3-[(3-ethyloxetan-3-yl)methoxymethyl]oxetane;1-methyl-4-(2-methyloxiran-2-yl)-7-oxabicyclo[4.1.0]heptane (PubChem CID 159342167) has the molecular formula C43H74O11 and a molecular weight of 767.05 g/mol. Its IUPAC name is 1,4-bis(ethenoxy)cyclohexane;2-[[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]methyl]oxirane;3-ethyl-3-[(3-ethyloxetan-3-yl)methoxymethyl]oxetane;1-methyl-4-(2-methyloxiran-2-yl)-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name1,4-bis(ethenoxy)cyclohexane;2-[[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]methyl]oxirane;3-ethyl-3-[(3-ethyloxetan-3-yl)methoxymethyl]oxetane;1-methyl-4-(2-methyloxiran-2-yl)-7-oxabicyclo[4.1.0]heptane
PubChem CID159342167
Molecular FormulaC43H74O11
Molecular Weight767.05 g/mol
Exact Mass766.52
IUPAC Name1,4-bis(ethenoxy)cyclohexane;2-[[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]methyl]oxirane;3-ethyl-3-[(3-ethyloxetan-3-yl)methoxymethyl]oxetane;1-methyl-4-(2-methyloxiran-2-yl)-7-oxabicyclo[4.1.0]heptane
SMILESC=COC1CCC(OC=C)CC1.CC(C)(COCC1CO1)COCC1CO1.CC1(C2CCC3(C)OC3C2)CO1.CCC1(COCC2(CC)COC2)COC1
InChIInChI=1S/C12H22O3.C11H20O4.2C10H16O2/c1-3-11(5-13-6-11)9-15-10-12(4-2)7-14-8-12;1-11(2,7-12-3-9-5-14-9)8-13-4-10-6-15-10;1-9-4-3-7(5-8(9)12-9)10(2)6-11-10;1-3-11-9-5-7-10(8-6-9)12-4-2/h3-10H2,1-2H3;9-10H,3-8H2,1-2H3;7-8H,3-6H2,1-2H3;3-4,9-10H,1-2,5-8H2
InChIKeyLGGRWRZLFGDUKU-UHFFFAOYSA-N
XLogP7.05
TPSA114.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500767.05
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis(ethenoxy)cyclohexane;2-[[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]methyl]oxirane;3-ethyl-3-[(3-ethyloxetan-3-yl)methoxymethyl]oxetane;1-methyl-4-(2-methyloxiran-2-yl)-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 1,4-bis(ethenoxy)cyclohexane;2-[[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]methyl]oxirane;3-ethyl-3-[(3-ethyloxetan-3-yl)methoxymethyl]oxetane;1-methyl-4-(2-methyloxiran-2-yl)-7-oxabicyclo[4.1.0]heptane (CID 159342167) is 1,4-bis(ethenoxy)cyclohexane;2-[[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]methyl]oxirane;3-ethyl-3-[(3-ethyloxetan-3-yl)methoxymethyl]oxetane;1-methyl-4-(2-methyloxiran-2-yl)-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 1,4-bis(ethenoxy)cyclohexane;2-[[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]methyl]oxirane;3-ethyl-3-[(3-ethyloxetan-3-yl)methoxymethyl]oxetane;1-methyl-4-(2-methyloxiran-2-yl)-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 1,4-bis(ethenoxy)cyclohexane;2-[[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]methyl]oxirane;3-ethyl-3-[(3-ethyloxetan-3-yl)methoxymethyl]oxetane;1-methyl-4-(2-methyloxiran-2-yl)-7-oxabicyclo[4.1.0]heptane is C=COC1CCC(OC=C)CC1.CC(C)(COCC1CO1)COCC1CO1.CC1(C2CCC3(C)OC3C2)CO1.CCC1(COCC2(CC)COC2)COC1.
What is the InChIKey of 1,4-bis(ethenoxy)cyclohexane;2-[[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]methyl]oxirane;3-ethyl-3-[(3-ethyloxetan-3-yl)methoxymethyl]oxetane;1-methyl-4-(2-methyloxiran-2-yl)-7-oxabicyclo[4.1.0]heptane?
The InChIKey is LGGRWRZLFGDUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3.C11H20O4.2C10H16O2/c1-3-11(5-13-6-11)9-15-10-12(4-2)7-14-8-12;1-11(2,7-12-3-9-5-14-9)8-13-4-10-6-15-10;1-9-4-3-7(5-8(9)12-9)10(2)6-11-10;1-3-11-9-5-7-10(8-6-9)12-4-2/h3-10H2,1-2H3;9-10H,3-8H2,1-2H3;7-8H,3-6H2,1-2H3;3-4,9-10H,1-2,5-8H2.
What are the key properties of 1,4-bis(ethenoxy)cyclohexane;2-[[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]methyl]oxirane;3-ethyl-3-[(3-ethyloxetan-3-yl)methoxymethyl]oxetane;1-methyl-4-(2-methyloxiran-2-yl)-7-oxabicyclo[4.1.0]heptane?
1,4-bis(ethenoxy)cyclohexane;2-[[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]methyl]oxirane;3-ethyl-3-[(3-ethyloxetan-3-yl)methoxymethyl]oxetane;1-methyl-4-(2-methyloxiran-2-yl)-7-oxabicyclo[4.1.0]heptane has a molecular weight of 767.05 g/mol, XLogP of 7.05, 19 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(ethenoxy)cyclohexane;2-[[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]methyl]oxirane;3-ethyl-3-[(3-ethyloxetan-3-yl)methoxymethyl]oxetane;1-methyl-4-(2-methyloxiran-2-yl)-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 159342167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).