methyl 2-[2-(1,3-dioxolan-2-yl)ethyl]-4-methoxy-6-oxocyclohexane-1-carboxylate

C14H22O6 — CID 100962155

IUPACmethyl 2-[2-(1,3-dioxolan-2-yl)ethyl]-4-methoxy-6-oxocyclohexane-1-carboxylate
SMILESCOC(=O)C1C(=O)CC(OC)CC1CCC1OCCO1
InChIInChI=1S/C14H22O6/c1-17-10-7-9(3-4-12-19-5-6-20-12)13(11(15)8-10)14(16)18-2/h9-10,12-13H,3-8H2,1-2H3
InChIKeyWZJHDMANKHYIRB-UHFFFAOYSA-N
MW286.32 g/mol
LogP0.92
Rot. Bonds5

About methyl 2-[2-(1,3-dioxolan-2-yl)ethyl]-4-methoxy-6-oxocyclohexane-1-carboxylate

methyl 2-[2-(1,3-dioxolan-2-yl)ethyl]-4-methoxy-6-oxocyclohexane-1-carboxylate (PubChem CID 100962155) has the molecular formula C14H22O6 and a molecular weight of 286.32 g/mol. Its IUPAC name is methyl 2-[2-(1,3-dioxolan-2-yl)ethyl]-4-methoxy-6-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(1,3-dioxolan-2-yl)ethyl]-4-methoxy-6-oxocyclohexane-1-carboxylate
PubChem CID100962155
Molecular FormulaC14H22O6
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Namemethyl 2-[2-(1,3-dioxolan-2-yl)ethyl]-4-methoxy-6-oxocyclohexane-1-carboxylate
SMILESCOC(=O)C1C(=O)CC(OC)CC1CCC1OCCO1
InChIInChI=1S/C14H22O6/c1-17-10-7-9(3-4-12-19-5-6-20-12)13(11(15)8-10)14(16)18-2/h9-10,12-13H,3-8H2,1-2H3
InChIKeyWZJHDMANKHYIRB-UHFFFAOYSA-N
XLogP0.92
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(7R)-1,4-dioxaspiro[4.5]decan-7-yl]acetate
CID 11506757
dimethyl 2-[(7R)-1,4-dioxaspiro[4.5]decan-7-yl]propanedioate
CID 67511086
Dimethyl 2-(1,4-dioxaspiro[4.5]decan-7-yl)propanedioate
CID 67511089
1,4-Dioxaspiro(4.5)decane-8-carboxylic acid, 7-oxo-, ethyl ester
CID 58997723
Methyl 2-(1,4-dioxaspiro[4.5]decan-7-yl)acetate
CID 67511443
methyl (1S,2R,5S)-5-(1,3-dioxolan-2-yl)-2-methyl-4-oxocyclohexane-1-carboxylate
CID 23241495
cis-methyl (2R,5S)-5-(1,3-dioxolan-2-yl)-2-methyl-4-oxocyclohexane-1-carboxylate
CID 134987531
dimethyl 2-[(2R,3R,7R)-2,3-dimethyl-1,4-dioxaspiro[4.5]decan-7-yl]propanedioate
CID 10661939
Ethyl 7-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 12561769
ethyl (7S,8R)-7-butyl-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 53636147
ethyl (7S,8S)-7-butyl-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 53636148
Ethyl 7-butyl-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 53636149

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(1,3-dioxolan-2-yl)ethyl]-4-methoxy-6-oxocyclohexane-1-carboxylate?
The IUPAC name of methyl 2-[2-(1,3-dioxolan-2-yl)ethyl]-4-methoxy-6-oxocyclohexane-1-carboxylate (CID 100962155) is methyl 2-[2-(1,3-dioxolan-2-yl)ethyl]-4-methoxy-6-oxocyclohexane-1-carboxylate.
What is the SMILES notation for methyl 2-[2-(1,3-dioxolan-2-yl)ethyl]-4-methoxy-6-oxocyclohexane-1-carboxylate?
The canonical SMILES for methyl 2-[2-(1,3-dioxolan-2-yl)ethyl]-4-methoxy-6-oxocyclohexane-1-carboxylate is COC(=O)C1C(=O)CC(OC)CC1CCC1OCCO1.
What is the InChIKey of methyl 2-[2-(1,3-dioxolan-2-yl)ethyl]-4-methoxy-6-oxocyclohexane-1-carboxylate?
The InChIKey is WZJHDMANKHYIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O6/c1-17-10-7-9(3-4-12-19-5-6-20-12)13(11(15)8-10)14(16)18-2/h9-10,12-13H,3-8H2,1-2H3.
What are the key properties of methyl 2-[2-(1,3-dioxolan-2-yl)ethyl]-4-methoxy-6-oxocyclohexane-1-carboxylate?
methyl 2-[2-(1,3-dioxolan-2-yl)ethyl]-4-methoxy-6-oxocyclohexane-1-carboxylate has a molecular weight of 286.32 g/mol, XLogP of 0.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(1,3-dioxolan-2-yl)ethyl]-4-methoxy-6-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 100962155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).