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

C13H20O5 — CID 18800645

IUPACmethyl 1-[2-(1,3-dioxolan-2-yl)ethyl]-2-oxocyclohexane-1-carboxylate
SMILESCOC(=O)C1(CCC2OCCO2)CCCCC1=O
InChIInChI=1S/C13H20O5/c1-16-12(15)13(6-3-2-4-10(13)14)7-5-11-17-8-9-18-11/h11H,2-9H2,1H3
InChIKeyDBWHTLCEFMKPLW-UHFFFAOYSA-N
MW256.30 g/mol
LogP1.44
Rot. Bonds4

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

methyl 1-[2-(1,3-dioxolan-2-yl)ethyl]-2-oxocyclohexane-1-carboxylate (PubChem CID 18800645) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is methyl 1-[2-(1,3-dioxolan-2-yl)ethyl]-2-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(1,3-dioxolan-2-yl)ethyl]-2-oxocyclohexane-1-carboxylate
PubChem CID18800645
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Namemethyl 1-[2-(1,3-dioxolan-2-yl)ethyl]-2-oxocyclohexane-1-carboxylate
SMILESCOC(=O)C1(CCC2OCCO2)CCCCC1=O
InChIInChI=1S/C13H20O5/c1-16-12(15)13(6-3-2-4-10(13)14)7-5-11-17-8-9-18-11/h11H,2-9H2,1H3
InChIKeyDBWHTLCEFMKPLW-UHFFFAOYSA-N
XLogP1.44
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 ≤ 51.44
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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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(1,3-dioxolan-2-yl)ethyl]-2-oxocyclohexane-1-carboxylate?
The IUPAC name of methyl 1-[2-(1,3-dioxolan-2-yl)ethyl]-2-oxocyclohexane-1-carboxylate (CID 18800645) is methyl 1-[2-(1,3-dioxolan-2-yl)ethyl]-2-oxocyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-[2-(1,3-dioxolan-2-yl)ethyl]-2-oxocyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-[2-(1,3-dioxolan-2-yl)ethyl]-2-oxocyclohexane-1-carboxylate is COC(=O)C1(CCC2OCCO2)CCCCC1=O.
What is the InChIKey of methyl 1-[2-(1,3-dioxolan-2-yl)ethyl]-2-oxocyclohexane-1-carboxylate?
The InChIKey is DBWHTLCEFMKPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O5/c1-16-12(15)13(6-3-2-4-10(13)14)7-5-11-17-8-9-18-11/h11H,2-9H2,1H3.
What are the key properties of methyl 1-[2-(1,3-dioxolan-2-yl)ethyl]-2-oxocyclohexane-1-carboxylate?
methyl 1-[2-(1,3-dioxolan-2-yl)ethyl]-2-oxocyclohexane-1-carboxylate has a molecular weight of 256.30 g/mol, XLogP of 1.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(1,3-dioxolan-2-yl)ethyl]-2-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 18800645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).