cyclopropane;ethyl 3-(2-hydroxycyclohexyl)-2-methylpropanoate;bis(ethyl 2-methyl-3-(2-oxocyclohexyl)propanoate);methane;3-methyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one;methyl 3-(2-hydroxycyclohexyl)-2-methylpropanoate;bis(methyl 2-methyl-3-(2-oxocyclohexyl)propanoate);molecular hydrogen

C83H145O20+ — CID 161436656

IUPACcyclopropane;ethyl 3-(2-hydroxycyclohexyl)-2-methylpropanoate;bis(ethyl 2-methyl-3-(2-oxocyclohexyl)propanoate);methane;3-methyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one;methyl 3-(2-hydroxycyclohexyl)-2-methylpropanoate;bis(methyl 2-methyl-3-(2-oxocyclohexyl)propanoate);molecular hydrogen
SMILESC.CC1CC2CCCCC2OC1=O.CCOC(=O)C(C)CC1CCCCC1=O.CCOC(=O)C(C)CC1CCCCC1=O.CCOC(=O)C(C)CC1CCCCC1O.COC(=O)C(C)CC1CCCCC1=O.COC(=O)C(C)CC1CCCCC1=O.COC(=O)C(C)CC1CCCCC1O.[CH+]1CC1.[H][H]
InChIInChI=1S/C12H22O3.2C12H20O3.C11H20O3.2C11H18O3.C10H16O2.C3H5.CH4.H2/c3*1-3-15-12(14)9(2)8-10-6-4-5-7-11(10)13;3*1-8(11(13)14-2)7-9-5-3-4-6-10(9)12;1-7-6-8-4-2-3-5-9(8)12-10(7)11;1-2-3-1;;/h9-11,13H,3-8H2,1-2H3;2*9-10H,3-8H2,1-2H3;8-10,12H,3-7H2,1-2H3;2*8-9H,3-7H2,1-2H3;7-9H,2-6H2,1H3;1H,2-3H2;1H4;1H/q;;;;;;;+1;;
InChIKeyVYSSFLBDOQUWTR-UHFFFAOYSA-N
MW1463.05 g/mol
LogP16.42
Rot. Bonds21

About cyclopropane;ethyl 3-(2-hydroxycyclohexyl)-2-methylpropanoate;bis(ethyl 2-methyl-3-(2-oxocyclohexyl)propanoate);methane;3-methyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one;methyl 3-(2-hydroxycyclohexyl)-2-methylpropanoate;bis(methyl 2-methyl-3-(2-oxocyclohexyl)propanoate);molecular hydrogen

cyclopropane;ethyl 3-(2-hydroxycyclohexyl)-2-methylpropanoate;bis(ethyl 2-methyl-3-(2-oxocyclohexyl)propanoate);methane;3-methyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one;methyl 3-(2-hydroxycyclohexyl)-2-methylpropanoate;bis(methyl 2-methyl-3-(2-oxocyclohexyl)propanoate);molecular hydrogen (PubChem CID 161436656) has the molecular formula C83H145O20+ and a molecular weight of 1463.05 g/mol. Its IUPAC name is cyclopropane;ethyl 3-(2-hydroxycyclohexyl)-2-methylpropanoate;bis(ethyl 2-methyl-3-(2-oxocyclohexyl)propanoate);methane;3-methyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one;methyl 3-(2-hydroxycyclohexyl)-2-methylpropanoate;bis(methyl 2-methyl-3-(2-oxocyclohexyl)propanoate);molecular hydrogen.

Molecular Properties

Compound Namecyclopropane;ethyl 3-(2-hydroxycyclohexyl)-2-methylpropanoate;bis(ethyl 2-methyl-3-(2-oxocyclohexyl)propanoate);methane;3-methyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one;methyl 3-(2-hydroxycyclohexyl)-2-methylpropanoate;bis(methyl 2-methyl-3-(2-oxocyclohexyl)propanoate);molecular hydrogen
PubChem CID161436656
Molecular FormulaC83H145O20+
Molecular Weight1463.05 g/mol
Exact Mass1462.03
IUPAC Namecyclopropane;ethyl 3-(2-hydroxycyclohexyl)-2-methylpropanoate;bis(ethyl 2-methyl-3-(2-oxocyclohexyl)propanoate);methane;3-methyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one;methyl 3-(2-hydroxycyclohexyl)-2-methylpropanoate;bis(methyl 2-methyl-3-(2-oxocyclohexyl)propanoate);molecular hydrogen
SMILESC.CC1CC2CCCCC2OC1=O.CCOC(=O)C(C)CC1CCCCC1=O.CCOC(=O)C(C)CC1CCCCC1=O.CCOC(=O)C(C)CC1CCCCC1O.COC(=O)C(C)CC1CCCCC1=O.COC(=O)C(C)CC1CCCCC1=O.COC(=O)C(C)CC1CCCCC1O.[CH+]1CC1.[H][H]
InChIInChI=1S/C12H22O3.2C12H20O3.C11H20O3.2C11H18O3.C10H16O2.C3H5.CH4.H2/c3*1-3-15-12(14)9(2)8-10-6-4-5-7-11(10)13;3*1-8(11(13)14-2)7-9-5-3-4-6-10(9)12;1-7-6-8-4-2-3-5-9(8)12-10(7)11;1-2-3-1;;/h9-11,13H,3-8H2,1-2H3;2*9-10H,3-8H2,1-2H3;8-10,12H,3-7H2,1-2H3;2*8-9H,3-7H2,1-2H3;7-9H,2-6H2,1H3;1H,2-3H2;1H4;1H/q;;;;;;;+1;;
InChIKeyVYSSFLBDOQUWTR-UHFFFAOYSA-N
XLogP16.42
TPSA292.84 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds21
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001463.05
LogP ≤ 516.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze cyclopropane;ethyl 3-(2-hydroxycyclohexyl)-2-methylpropanoate;bis(ethyl 2-methyl-3-(2-oxocyclohexyl)propanoate);methane;3-methyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one;methyl 3-(2-hydroxycyclohexyl)-2-methylpropanoate;bis(methyl 2-methyl-3-(2-oxocyclohexyl)propanoate);molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of cyclopropane;ethyl 3-(2-hydroxycyclohexyl)-2-methylpropanoate;bis(ethyl 2-methyl-3-(2-oxocyclohexyl)propanoate);methane;3-methyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one;methyl 3-(2-hydroxycyclohexyl)-2-methylpropanoate;bis(methyl 2-methyl-3-(2-oxocyclohexyl)propanoate);molecular hydrogen?
The IUPAC name of cyclopropane;ethyl 3-(2-hydroxycyclohexyl)-2-methylpropanoate;bis(ethyl 2-methyl-3-(2-oxocyclohexyl)propanoate);methane;3-methyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one;methyl 3-(2-hydroxycyclohexyl)-2-methylpropanoate;bis(methyl 2-methyl-3-(2-oxocyclohexyl)propanoate);molecular hydrogen (CID 161436656) is cyclopropane;ethyl 3-(2-hydroxycyclohexyl)-2-methylpropanoate;bis(ethyl 2-methyl-3-(2-oxocyclohexyl)propanoate);methane;3-methyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one;methyl 3-(2-hydroxycyclohexyl)-2-methylpropanoate;bis(methyl 2-methyl-3-(2-oxocyclohexyl)propanoate);molecular hydrogen.
What is the SMILES notation for cyclopropane;ethyl 3-(2-hydroxycyclohexyl)-2-methylpropanoate;bis(ethyl 2-methyl-3-(2-oxocyclohexyl)propanoate);methane;3-methyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one;methyl 3-(2-hydroxycyclohexyl)-2-methylpropanoate;bis(methyl 2-methyl-3-(2-oxocyclohexyl)propanoate);molecular hydrogen?
The canonical SMILES for cyclopropane;ethyl 3-(2-hydroxycyclohexyl)-2-methylpropanoate;bis(ethyl 2-methyl-3-(2-oxocyclohexyl)propanoate);methane;3-methyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one;methyl 3-(2-hydroxycyclohexyl)-2-methylpropanoate;bis(methyl 2-methyl-3-(2-oxocyclohexyl)propanoate);molecular hydrogen is C.CC1CC2CCCCC2OC1=O.CCOC(=O)C(C)CC1CCCCC1=O.CCOC(=O)C(C)CC1CCCCC1=O.CCOC(=O)C(C)CC1CCCCC1O.COC(=O)C(C)CC1CCCCC1=O.COC(=O)C(C)CC1CCCCC1=O.COC(=O)C(C)CC1CCCCC1O.[CH+]1CC1.[H][H].
What is the InChIKey of cyclopropane;ethyl 3-(2-hydroxycyclohexyl)-2-methylpropanoate;bis(ethyl 2-methyl-3-(2-oxocyclohexyl)propanoate);methane;3-methyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one;methyl 3-(2-hydroxycyclohexyl)-2-methylpropanoate;bis(methyl 2-methyl-3-(2-oxocyclohexyl)propanoate);molecular hydrogen?
The InChIKey is VYSSFLBDOQUWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3.2C12H20O3.C11H20O3.2C11H18O3.C10H16O2.C3H5.CH4.H2/c3*1-3-15-12(14)9(2)8-10-6-4-5-7-11(10)13;3*1-8(11(13)14-2)7-9-5-3-4-6-10(9)12;1-7-6-8-4-2-3-5-9(8)12-10(7)11;1-2-3-1;;/h9-11,13H,3-8H2,1-2H3;2*9-10H,3-8H2,1-2H3;8-10,12H,3-7H2,1-2H3;2*8-9H,3-7H2,1-2H3;7-9H,2-6H2,1H3;1H,2-3H2;1H4;1H/q;;;;;;;+1;;.
What are the key properties of cyclopropane;ethyl 3-(2-hydroxycyclohexyl)-2-methylpropanoate;bis(ethyl 2-methyl-3-(2-oxocyclohexyl)propanoate);methane;3-methyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one;methyl 3-(2-hydroxycyclohexyl)-2-methylpropanoate;bis(methyl 2-methyl-3-(2-oxocyclohexyl)propanoate);molecular hydrogen?
cyclopropane;ethyl 3-(2-hydroxycyclohexyl)-2-methylpropanoate;bis(ethyl 2-methyl-3-(2-oxocyclohexyl)propanoate);methane;3-methyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one;methyl 3-(2-hydroxycyclohexyl)-2-methylpropanoate;bis(methyl 2-methyl-3-(2-oxocyclohexyl)propanoate);molecular hydrogen has a molecular weight of 1463.05 g/mol, XLogP of 16.42, 21 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropane;ethyl 3-(2-hydroxycyclohexyl)-2-methylpropanoate;bis(ethyl 2-methyl-3-(2-oxocyclohexyl)propanoate);methane;3-methyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one;methyl 3-(2-hydroxycyclohexyl)-2-methylpropanoate;bis(methyl 2-methyl-3-(2-oxocyclohexyl)propanoate);molecular hydrogen is sourced from PubChem (CID 161436656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).