ethyl 2-(oxane-4-carbonyl)pentanoate

C13H22O4 — CID 83048896

IUPACethyl 2-(oxane-4-carbonyl)pentanoate
SMILESCCCC(C(=O)OCC)C(=O)C1CCOCC1
InChIInChI=1S/C13H22O4/c1-3-5-11(13(15)17-4-2)12(14)10-6-8-16-9-7-10/h10-11H,3-9H2,1-2H3
InChIKeyRLSHXMUPZPWVTD-UHFFFAOYSA-N
MW242.31 g/mol
LogP1.96
Rot. Bonds6

About ethyl 2-(oxane-4-carbonyl)pentanoate

ethyl 2-(oxane-4-carbonyl)pentanoate (PubChem CID 83048896) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is ethyl 2-(oxane-4-carbonyl)pentanoate.

Molecular Properties

Compound Nameethyl 2-(oxane-4-carbonyl)pentanoate
PubChem CID83048896
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Nameethyl 2-(oxane-4-carbonyl)pentanoate
SMILESCCCC(C(=O)OCC)C(=O)C1CCOCC1
InChIInChI=1S/C13H22O4/c1-3-5-11(13(15)17-4-2)12(14)10-6-8-16-9-7-10/h10-11H,3-9H2,1-2H3
InChIKeyRLSHXMUPZPWVTD-UHFFFAOYSA-N
XLogP1.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(cyclopropanecarbonyl)pentanoate
CID 83049474
ethyl 2-(4-methylcyclohexanecarbonyl)pentanoate
CID 83049892
ethyl 2-(cyclooctanecarbonyl)pentanoate
CID 83043739
ethyl 2-(4-ethylcyclohexanecarbonyl)pentanoate
CID 83049003
2-amino-1-(oxan-4-yl)pentan-1-one
CID 116554596
ethyl 2-nitroso-3-(oxan-4-yl)-3-oxopropanoate
CID 91318150
2-ethoxy-1-(oxan-4-yl)propan-1-one
CID 64539233
ethyl 2-(2,2-dicyclopropylacetyl)pentanoate
CID 112743767
ethyl 2,2-bis(4-methyloxan-4-yl)acetate
CID 175344737
3-ethoxy-2-(oxan-4-yl)-3-oxopropanoic acid
CID 103973485
ethyl 2-amino-3-hydroxy-3-(oxan-4-yl)propanoate
CID 66206954
ethyl 2-ethylperoxycarbonylpentanoate
CID 174863667

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(oxane-4-carbonyl)pentanoate?
The IUPAC name of ethyl 2-(oxane-4-carbonyl)pentanoate (CID 83048896) is ethyl 2-(oxane-4-carbonyl)pentanoate.
What is the SMILES notation for ethyl 2-(oxane-4-carbonyl)pentanoate?
The canonical SMILES for ethyl 2-(oxane-4-carbonyl)pentanoate is CCCC(C(=O)OCC)C(=O)C1CCOCC1.
What is the InChIKey of ethyl 2-(oxane-4-carbonyl)pentanoate?
The InChIKey is RLSHXMUPZPWVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-3-5-11(13(15)17-4-2)12(14)10-6-8-16-9-7-10/h10-11H,3-9H2,1-2H3.
What are the key properties of ethyl 2-(oxane-4-carbonyl)pentanoate?
ethyl 2-(oxane-4-carbonyl)pentanoate has a molecular weight of 242.31 g/mol, XLogP of 1.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(oxane-4-carbonyl)pentanoate is sourced from PubChem (CID 83048896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).