ethyl 6-(2-methyl-1,3-dioxolan-2-yl)-2-oxohexanoate

C12H20O5 — CID 54338329

IUPACethyl 6-(2-methyl-1,3-dioxolan-2-yl)-2-oxohexanoate
SMILESCCOC(=O)C(=O)CCCCC1(C)OCCO1
InChIInChI=1S/C12H20O5/c1-3-15-11(14)10(13)6-4-5-7-12(2)16-8-9-17-12/h3-9H2,1-2H3
InChIKeyTXCXUZUVLQUANA-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.44
Rot. Bonds7

About ethyl 6-(2-methyl-1,3-dioxolan-2-yl)-2-oxohexanoate

ethyl 6-(2-methyl-1,3-dioxolan-2-yl)-2-oxohexanoate (PubChem CID 54338329) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is ethyl 6-(2-methyl-1,3-dioxolan-2-yl)-2-oxohexanoate.

Molecular Properties

Compound Nameethyl 6-(2-methyl-1,3-dioxolan-2-yl)-2-oxohexanoate
PubChem CID54338329
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Nameethyl 6-(2-methyl-1,3-dioxolan-2-yl)-2-oxohexanoate
SMILESCCOC(=O)C(=O)CCCCC1(C)OCCO1
InChIInChI=1S/C12H20O5/c1-3-15-11(14)10(13)6-4-5-7-12(2)16-8-9-17-12/h3-9H2,1-2H3
InChIKeyTXCXUZUVLQUANA-UHFFFAOYSA-N
XLogP1.44
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(2-methyl-1,3-dioxolan-2-yl)-2-oxohexanoate?
The IUPAC name of ethyl 6-(2-methyl-1,3-dioxolan-2-yl)-2-oxohexanoate (CID 54338329) is ethyl 6-(2-methyl-1,3-dioxolan-2-yl)-2-oxohexanoate.
What is the SMILES notation for ethyl 6-(2-methyl-1,3-dioxolan-2-yl)-2-oxohexanoate?
The canonical SMILES for ethyl 6-(2-methyl-1,3-dioxolan-2-yl)-2-oxohexanoate is CCOC(=O)C(=O)CCCCC1(C)OCCO1.
What is the InChIKey of ethyl 6-(2-methyl-1,3-dioxolan-2-yl)-2-oxohexanoate?
The InChIKey is TXCXUZUVLQUANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5/c1-3-15-11(14)10(13)6-4-5-7-12(2)16-8-9-17-12/h3-9H2,1-2H3.
What are the key properties of ethyl 6-(2-methyl-1,3-dioxolan-2-yl)-2-oxohexanoate?
ethyl 6-(2-methyl-1,3-dioxolan-2-yl)-2-oxohexanoate has a molecular weight of 244.29 g/mol, XLogP of 1.44, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(2-methyl-1,3-dioxolan-2-yl)-2-oxohexanoate is sourced from PubChem (CID 54338329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).