methyl 3-[1-(2-methoxy-2-oxoethyl)cyclohexyl]-2-oxopropanoate

C13H20O5 — CID 10467590

IUPACmethyl 3-[1-(2-methoxy-2-oxoethyl)cyclohexyl]-2-oxopropanoate
SMILESCOC(=O)CC1(CC(=O)C(=O)OC)CCCCC1
InChIInChI=1S/C13H20O5/c1-17-11(15)9-13(6-4-3-5-7-13)8-10(14)12(16)18-2/h3-9H2,1-2H3
InChIKeyZNIAYWPNEIIMPK-UHFFFAOYSA-N
MW256.30 g/mol
LogP1.63
Rot. Bonds5

About methyl 3-[1-(2-methoxy-2-oxoethyl)cyclohexyl]-2-oxopropanoate

methyl 3-[1-(2-methoxy-2-oxoethyl)cyclohexyl]-2-oxopropanoate (PubChem CID 10467590) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is methyl 3-[1-(2-methoxy-2-oxoethyl)cyclohexyl]-2-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[1-(2-methoxy-2-oxoethyl)cyclohexyl]-2-oxopropanoate
PubChem CID10467590
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Namemethyl 3-[1-(2-methoxy-2-oxoethyl)cyclohexyl]-2-oxopropanoate
SMILESCOC(=O)CC1(CC(=O)C(=O)OC)CCCCC1
InChIInChI=1S/C13H20O5/c1-17-11(15)9-13(6-4-3-5-7-13)8-10(14)12(16)18-2/h3-9H2,1-2H3
InChIKeyZNIAYWPNEIIMPK-UHFFFAOYSA-N
XLogP1.63
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(1-prop-2-enylcyclohexyl)acetate
CID 67656256
methyl 2-[1-(acetamidomethyl)cyclopentyl]acetate
CID 142068659
methyl 2-(1-propylcyclopropyl)acetate
CID 123587364
methyl 2-[1-[2-oxo-3-(2,4,6-trimethylphenyl)propyl]cycloheptyl]acetate
CID 22124271
methyl 2-(1-hydroxycyclobutyl)acetate
CID 59069629
methyl 2-[1-(2-methoxy-2-oxoethyl)-3-methylcyclohexyl]acetate
CID 101326115
methyl 2-(3-ethylpyrrolidin-3-yl)acetate
CID 165479057
methyl 2-(2-methoxyoxan-2-yl)acetate
CID 10965266
methyl 2-(1-tert-butylperoxycyclohexyl)acetate
CID 101349207
methyl N-[[1-[(methoxycarbonylamino)methyl]cyclohexyl]methyl]carbamate
CID 19883848
ethyl 2-[1-(2-ethoxy-2-oxoethyl)cyclobutyl]acetate
CID 12530959
methyl 2-[1-[(1-adamantylcarbamoylamino)methyl]cyclohexyl]acetate
CID 59053507

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(2-methoxy-2-oxoethyl)cyclohexyl]-2-oxopropanoate?
The IUPAC name of methyl 3-[1-(2-methoxy-2-oxoethyl)cyclohexyl]-2-oxopropanoate (CID 10467590) is methyl 3-[1-(2-methoxy-2-oxoethyl)cyclohexyl]-2-oxopropanoate.
What is the SMILES notation for methyl 3-[1-(2-methoxy-2-oxoethyl)cyclohexyl]-2-oxopropanoate?
The canonical SMILES for methyl 3-[1-(2-methoxy-2-oxoethyl)cyclohexyl]-2-oxopropanoate is COC(=O)CC1(CC(=O)C(=O)OC)CCCCC1.
What is the InChIKey of methyl 3-[1-(2-methoxy-2-oxoethyl)cyclohexyl]-2-oxopropanoate?
The InChIKey is ZNIAYWPNEIIMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O5/c1-17-11(15)9-13(6-4-3-5-7-13)8-10(14)12(16)18-2/h3-9H2,1-2H3.
What are the key properties of methyl 3-[1-(2-methoxy-2-oxoethyl)cyclohexyl]-2-oxopropanoate?
methyl 3-[1-(2-methoxy-2-oxoethyl)cyclohexyl]-2-oxopropanoate has a molecular weight of 256.30 g/mol, XLogP of 1.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(2-methoxy-2-oxoethyl)cyclohexyl]-2-oxopropanoate is sourced from PubChem (CID 10467590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).