ethyl 2-methyl-3-(2-oxocyclohexyl)propanoate;methane;methyl 2-methyl-3-(2-oxocyclohexyl)propanoate

C24H42O6 — CID 160583363

IUPACethyl 2-methyl-3-(2-oxocyclohexyl)propanoate;methane;methyl 2-methyl-3-(2-oxocyclohexyl)propanoate
SMILESC.CCOC(=O)C(C)CC1CCCCC1=O.COC(=O)C(C)CC1CCCCC1=O
InChIInChI=1S/C12H20O3.C11H18O3.CH4/c1-3-15-12(14)9(2)8-10-6-4-5-7-11(10)13;1-8(11(13)14-2)7-9-5-3-4-6-10(9)12;/h9-10H,3-8H2,1-2H3;8-9H,3-7H2,1-2H3;1H4
InChIKeyRCBOQAZBKFEQHH-UHFFFAOYSA-N
MW426.59 g/mol
LogP4.92
Rot. Bonds7

About ethyl 2-methyl-3-(2-oxocyclohexyl)propanoate;methane;methyl 2-methyl-3-(2-oxocyclohexyl)propanoate

ethyl 2-methyl-3-(2-oxocyclohexyl)propanoate;methane;methyl 2-methyl-3-(2-oxocyclohexyl)propanoate (PubChem CID 160583363) has the molecular formula C24H42O6 and a molecular weight of 426.59 g/mol. Its IUPAC name is ethyl 2-methyl-3-(2-oxocyclohexyl)propanoate;methane;methyl 2-methyl-3-(2-oxocyclohexyl)propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-3-(2-oxocyclohexyl)propanoate;methane;methyl 2-methyl-3-(2-oxocyclohexyl)propanoate
PubChem CID160583363
Molecular FormulaC24H42O6
Molecular Weight426.59 g/mol
Exact Mass426.30
IUPAC Nameethyl 2-methyl-3-(2-oxocyclohexyl)propanoate;methane;methyl 2-methyl-3-(2-oxocyclohexyl)propanoate
SMILESC.CCOC(=O)C(C)CC1CCCCC1=O.COC(=O)C(C)CC1CCCCC1=O
InChIInChI=1S/C12H20O3.C11H18O3.CH4/c1-3-15-12(14)9(2)8-10-6-4-5-7-11(10)13;1-8(11(13)14-2)7-9-5-3-4-6-10(9)12;/h9-10H,3-8H2,1-2H3;8-9H,3-7H2,1-2H3;1H4
InChIKeyRCBOQAZBKFEQHH-UHFFFAOYSA-N
XLogP4.92
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.59
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3-(2-oxocyclohexyl)propanoate;methane;methyl 2-methyl-3-(2-oxocyclohexyl)propanoate?
The IUPAC name of ethyl 2-methyl-3-(2-oxocyclohexyl)propanoate;methane;methyl 2-methyl-3-(2-oxocyclohexyl)propanoate (CID 160583363) is ethyl 2-methyl-3-(2-oxocyclohexyl)propanoate;methane;methyl 2-methyl-3-(2-oxocyclohexyl)propanoate.
What is the SMILES notation for ethyl 2-methyl-3-(2-oxocyclohexyl)propanoate;methane;methyl 2-methyl-3-(2-oxocyclohexyl)propanoate?
The canonical SMILES for ethyl 2-methyl-3-(2-oxocyclohexyl)propanoate;methane;methyl 2-methyl-3-(2-oxocyclohexyl)propanoate is C.CCOC(=O)C(C)CC1CCCCC1=O.COC(=O)C(C)CC1CCCCC1=O.
What is the InChIKey of ethyl 2-methyl-3-(2-oxocyclohexyl)propanoate;methane;methyl 2-methyl-3-(2-oxocyclohexyl)propanoate?
The InChIKey is RCBOQAZBKFEQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3.C11H18O3.CH4/c1-3-15-12(14)9(2)8-10-6-4-5-7-11(10)13;1-8(11(13)14-2)7-9-5-3-4-6-10(9)12;/h9-10H,3-8H2,1-2H3;8-9H,3-7H2,1-2H3;1H4.
What are the key properties of ethyl 2-methyl-3-(2-oxocyclohexyl)propanoate;methane;methyl 2-methyl-3-(2-oxocyclohexyl)propanoate?
ethyl 2-methyl-3-(2-oxocyclohexyl)propanoate;methane;methyl 2-methyl-3-(2-oxocyclohexyl)propanoate has a molecular weight of 426.59 g/mol, XLogP of 4.92, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3-(2-oxocyclohexyl)propanoate;methane;methyl 2-methyl-3-(2-oxocyclohexyl)propanoate is sourced from PubChem (CID 160583363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).