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

C12H20O5 — CID 10728977

IUPACethyl 6-(2-methyl-1,3-dioxolan-2-yl)-3-oxohexanoate
SMILESCCOC(=O)CC(=O)CCCC1(C)OCCO1
InChIInChI=1S/C12H20O5/c1-3-15-11(14)9-10(13)5-4-6-12(2)16-7-8-17-12/h3-9H2,1-2H3
InChIKeyADJZAYXIMRCLPA-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.44
Rot. Bonds7

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

ethyl 6-(2-methyl-1,3-dioxolan-2-yl)-3-oxohexanoate (PubChem CID 10728977) 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)-3-oxohexanoate.

Molecular Properties

Compound Nameethyl 6-(2-methyl-1,3-dioxolan-2-yl)-3-oxohexanoate
PubChem CID10728977
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Nameethyl 6-(2-methyl-1,3-dioxolan-2-yl)-3-oxohexanoate
SMILESCCOC(=O)CC(=O)CCCC1(C)OCCO1
InChIInChI=1S/C12H20O5/c1-3-15-11(14)9-10(13)5-4-6-12(2)16-7-8-17-12/h3-9H2,1-2H3
InChIKeyADJZAYXIMRCLPA-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': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Methyl 4-(2-methyl-1,3-dioxolan-2-yl)-3-oxobutanoate
CID 11117099
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl Octanoate
CID 11230661
2-(2-nonyl-1,3-dioxolan-2-yl)acetic Acid
CID 11288385
Methyl 5-(2-methyl-1,3-dioxolan-2-yl)pentanoate
CID 11063488
Ethyl 2-(2-heptyl-1,3-dioxolan-2-yl)acetate
CID 59537277
Methyl 8-(2-heptyl-1,3-dioxolan-2-yl)octanoate
CID 59850531
[5-(2-Methyl-1,3-dioxolan-2-yl)-2-oxopentyl] acetate
CID 10537412
10-Methyl-1,4,11-trioxaspiro[4.9]tetradecane-7,12-dione
CID 11021069
(11R)-11-methyl-1,4,12-trioxaspiro[4.9]tetradecan-13-one
CID 11096365
Methyl 6-(2-methyl-1,3-dioxolan-2-yl)-3-oxohexanoate
CID 11447557
(S)-(2,2-dimethyl-1,3-dioxolan-4-yl)methyl octanoate
CID 121225616
Ethyl 2-Tridecyl-1,3-dioxolane-2-acetate
CID 135019347

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(2-methyl-1,3-dioxolan-2-yl)-3-oxohexanoate?
The IUPAC name of ethyl 6-(2-methyl-1,3-dioxolan-2-yl)-3-oxohexanoate (CID 10728977) is ethyl 6-(2-methyl-1,3-dioxolan-2-yl)-3-oxohexanoate.
What is the SMILES notation for ethyl 6-(2-methyl-1,3-dioxolan-2-yl)-3-oxohexanoate?
The canonical SMILES for ethyl 6-(2-methyl-1,3-dioxolan-2-yl)-3-oxohexanoate is CCOC(=O)CC(=O)CCCC1(C)OCCO1.
What is the InChIKey of ethyl 6-(2-methyl-1,3-dioxolan-2-yl)-3-oxohexanoate?
The InChIKey is ADJZAYXIMRCLPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5/c1-3-15-11(14)9-10(13)5-4-6-12(2)16-7-8-17-12/h3-9H2,1-2H3.
What are the key properties of ethyl 6-(2-methyl-1,3-dioxolan-2-yl)-3-oxohexanoate?
ethyl 6-(2-methyl-1,3-dioxolan-2-yl)-3-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)-3-oxohexanoate is sourced from PubChem (CID 10728977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).