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

C13H20O5 — CID 10634813

IUPACmethyl 2-[2-(1,3-dioxolan-2-yl)ethyl]-6-oxocyclohexane-1-carboxylate
SMILESCOC(=O)C1C(=O)CCCC1CCC1OCCO1
InChIInChI=1S/C13H20O5/c1-16-13(15)12-9(3-2-4-10(12)14)5-6-11-17-7-8-18-11/h9,11-12H,2-8H2,1H3
InChIKeyHGNUQTKXTIPYPB-UHFFFAOYSA-N
MW256.30 g/mol
LogP1.30
Rot. Bonds4

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

methyl 2-[2-(1,3-dioxolan-2-yl)ethyl]-6-oxocyclohexane-1-carboxylate (PubChem CID 10634813) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is methyl 2-[2-(1,3-dioxolan-2-yl)ethyl]-6-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(1,3-dioxolan-2-yl)ethyl]-6-oxocyclohexane-1-carboxylate
PubChem CID10634813
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Namemethyl 2-[2-(1,3-dioxolan-2-yl)ethyl]-6-oxocyclohexane-1-carboxylate
SMILESCOC(=O)C1C(=O)CCCC1CCC1OCCO1
InChIInChI=1S/C13H20O5/c1-16-13(15)12-9(3-2-4-10(12)14)5-6-11-17-7-8-18-11/h9,11-12H,2-8H2,1H3
InChIKeyHGNUQTKXTIPYPB-UHFFFAOYSA-N
XLogP1.30
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Methyl 8-oxo-1,4-dioxaspiro[4.5]decane-7-carboxylate
CID 4088708
Ethyl 8-oxo-1,4-dioxaspiro[4.5]decane-7-carboxylate
CID 559688
2-(2-Methyl-1,3-dioxolan-2-yl)cyclohexanone
CID 13112445
methyl (1S,2R,5S)-5-(1,3-dioxolan-2-yl)-2-methyl-4-oxocyclohexane-1-carboxylate
CID 23241495
methyl 4-[(1S,2S,3R)-2-(1,3-dioxolan-2-yl)-2,3-dimethylcyclohexyl]-3-oxobutanoate
CID 44603819
cis-methyl (2R,5S)-5-(1,3-dioxolan-2-yl)-2-methyl-4-oxocyclohexane-1-carboxylate
CID 134987531
Ethyl 9-methyl-8-oxo-1,4-dioxaspiro[4.5]decane-7-carboxylate
CID 289580
3-[3-(1,3-Dioxolan-2-yl)propyl]cyclohexanone
CID 12617809
cis-(2R,3R)-2-(1,3-dioxolan-2-yl)-2,3-dimethylcyclohexan-1-one
CID 21608231
Methyl 1-[2-(1,3-dioxolan-2-yl)ethyl]-2-oxocyclohexanecarboxylate
CID 18800645
2-(1-Methoxyethoxy)ethyl 2-methylcyclohexane-1-carboxylate
CID 20729079
2-(1-Methoxyethoxy)ethyl 4-cyclohexylbutanoate
CID 20729087

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(1,3-dioxolan-2-yl)ethyl]-6-oxocyclohexane-1-carboxylate?
The IUPAC name of methyl 2-[2-(1,3-dioxolan-2-yl)ethyl]-6-oxocyclohexane-1-carboxylate (CID 10634813) is methyl 2-[2-(1,3-dioxolan-2-yl)ethyl]-6-oxocyclohexane-1-carboxylate.
What is the SMILES notation for methyl 2-[2-(1,3-dioxolan-2-yl)ethyl]-6-oxocyclohexane-1-carboxylate?
The canonical SMILES for methyl 2-[2-(1,3-dioxolan-2-yl)ethyl]-6-oxocyclohexane-1-carboxylate is COC(=O)C1C(=O)CCCC1CCC1OCCO1.
What is the InChIKey of methyl 2-[2-(1,3-dioxolan-2-yl)ethyl]-6-oxocyclohexane-1-carboxylate?
The InChIKey is HGNUQTKXTIPYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O5/c1-16-13(15)12-9(3-2-4-10(12)14)5-6-11-17-7-8-18-11/h9,11-12H,2-8H2,1H3.
What are the key properties of methyl 2-[2-(1,3-dioxolan-2-yl)ethyl]-6-oxocyclohexane-1-carboxylate?
methyl 2-[2-(1,3-dioxolan-2-yl)ethyl]-6-oxocyclohexane-1-carboxylate has a molecular weight of 256.30 g/mol, XLogP of 1.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(1,3-dioxolan-2-yl)ethyl]-6-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 10634813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).