ethyl 2-[3-(1,3-dioxolan-2-yl)propyl]-3-oxopentanoate

C13H22O5 — CID 139793391

IUPACethyl 2-[3-(1,3-dioxolan-2-yl)propyl]-3-oxopentanoate
SMILESCCOC(=O)C(CCCC1OCCO1)C(=O)CC
InChIInChI=1S/C13H22O5/c1-3-11(14)10(13(15)16-4-2)6-5-7-12-17-8-9-18-12/h10,12H,3-9H2,1-2H3
InChIKeyFTULIMCFYWZZFC-UHFFFAOYSA-N
MW258.31 g/mol
LogP1.69
Rot. Bonds8

About ethyl 2-[3-(1,3-dioxolan-2-yl)propyl]-3-oxopentanoate

ethyl 2-[3-(1,3-dioxolan-2-yl)propyl]-3-oxopentanoate (PubChem CID 139793391) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is ethyl 2-[3-(1,3-dioxolan-2-yl)propyl]-3-oxopentanoate.

Molecular Properties

Compound Nameethyl 2-[3-(1,3-dioxolan-2-yl)propyl]-3-oxopentanoate
PubChem CID139793391
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Nameethyl 2-[3-(1,3-dioxolan-2-yl)propyl]-3-oxopentanoate
SMILESCCOC(=O)C(CCCC1OCCO1)C(=O)CC
InChIInChI=1S/C13H22O5/c1-3-11(14)10(13(15)16-4-2)6-5-7-12-17-8-9-18-12/h10,12H,3-9H2,1-2H3
InChIKeyFTULIMCFYWZZFC-UHFFFAOYSA-N
XLogP1.69
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.69
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

1-(1,3-dioxolan-2-yl)heptan-4-yl formate
CID 174945908
5-cycloheptyl-2-ethoxycarbonylpentanoic acid
CID 54419492
ethyl 2-(2-methylpropyl)-3-oxopentanoate
CID 141086544
ethyl 2-acetyl-5-cyclohexylpentanoate
CID 18370639
ethyl 2-carbamoylhexanoate
CID 13444608
2-[(3R)-3-methylhexyl]-1,3-dioxolane
CID 24822227
ethyl 2-(cyclopropanecarbonyl)pentanoate
CID 83049474
diethyl 2-[2-(1,3-dioxolan-2-yl)ethyl]-2-ethylpropanedioate
CID 71380135
ethyl 2-(2-cyclopropyl-2-oxoethyl)-3-oxohexanoate
CID 165473844
ethyl 3-[butyl-[2-(1,3-dioxolan-2-yl)ethyl]amino]propanoate
CID 169006437
tetraethyl (E)-dec-5-ene-1,1,10,10-tetracarboxylate
CID 135011026
ethane;ethyl 2-acetylhexanoate
CID 90770730

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(1,3-dioxolan-2-yl)propyl]-3-oxopentanoate?
The IUPAC name of ethyl 2-[3-(1,3-dioxolan-2-yl)propyl]-3-oxopentanoate (CID 139793391) is ethyl 2-[3-(1,3-dioxolan-2-yl)propyl]-3-oxopentanoate.
What is the SMILES notation for ethyl 2-[3-(1,3-dioxolan-2-yl)propyl]-3-oxopentanoate?
The canonical SMILES for ethyl 2-[3-(1,3-dioxolan-2-yl)propyl]-3-oxopentanoate is CCOC(=O)C(CCCC1OCCO1)C(=O)CC.
What is the InChIKey of ethyl 2-[3-(1,3-dioxolan-2-yl)propyl]-3-oxopentanoate?
The InChIKey is FTULIMCFYWZZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O5/c1-3-11(14)10(13(15)16-4-2)6-5-7-12-17-8-9-18-12/h10,12H,3-9H2,1-2H3.
What are the key properties of ethyl 2-[3-(1,3-dioxolan-2-yl)propyl]-3-oxopentanoate?
ethyl 2-[3-(1,3-dioxolan-2-yl)propyl]-3-oxopentanoate has a molecular weight of 258.31 g/mol, XLogP of 1.69, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(1,3-dioxolan-2-yl)propyl]-3-oxopentanoate is sourced from PubChem (CID 139793391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).