ethyl 2-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]pentanoate

C13H20O5 — CID 20769963

IUPACethyl 2-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]pentanoate
SMILESCCCC(CC1C(=O)OC(=O)C1C)C(=O)OCC
InChIInChI=1S/C13H20O5/c1-4-6-9(12(15)17-5-2)7-10-8(3)11(14)18-13(10)16/h8-10H,4-7H2,1-3H3
InChIKeyVTAPJAOXRJNMTR-UHFFFAOYSA-N
MW256.30 g/mol
LogP1.69
Rot. Bonds6

About ethyl 2-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]pentanoate

ethyl 2-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]pentanoate (PubChem CID 20769963) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is ethyl 2-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]pentanoate.

Molecular Properties

Compound Nameethyl 2-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]pentanoate
PubChem CID20769963
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Nameethyl 2-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]pentanoate
SMILESCCCC(CC1C(=O)OC(=O)C1C)C(=O)OCC
InChIInChI=1S/C13H20O5/c1-4-6-9(12(15)17-5-2)7-10-8(3)11(14)18-13(10)16/h8-10H,4-7H2,1-3H3
InChIKeyVTAPJAOXRJNMTR-UHFFFAOYSA-N
XLogP1.69
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
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

alpha-Hexyl-gamma-butyrolactone
CID 86736
2(3H)-Furanone, 3-heptyldihydro-
CID 102914
2(3H)-Furanone, dihydro-3-pentyl-
CID 559675
Triethyl pentane-1,3,5-tricarboxylate
CID 96488
4-(3-Oxobutyl)-3-propyl-tetrahydrofuran-2-one
CID 86573717
2(3H)-Furanone, 4-hexyldihydro-
CID 112656
methyl (3R)-4-methyl-3-[(3S)-2-oxooxan-3-yl]pentanoate
CID 15445979
3-Decyloxolan-2-one
CID 4349991
2(3H)-Furanone, dihydro-4-octyl-
CID 10307935
3-Hexyl-4-methyloxolane-2,5-dione
CID 12656159
3-(2,5-Dioxooxolan-3-yl)propyl butanoate
CID 14871738
Diethyl 2-ethyl-2-methyl glutarate
CID 20066271

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]pentanoate?
The IUPAC name of ethyl 2-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]pentanoate (CID 20769963) is ethyl 2-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]pentanoate.
What is the SMILES notation for ethyl 2-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]pentanoate?
The canonical SMILES for ethyl 2-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]pentanoate is CCCC(CC1C(=O)OC(=O)C1C)C(=O)OCC.
What is the InChIKey of ethyl 2-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]pentanoate?
The InChIKey is VTAPJAOXRJNMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O5/c1-4-6-9(12(15)17-5-2)7-10-8(3)11(14)18-13(10)16/h8-10H,4-7H2,1-3H3.
What are the key properties of ethyl 2-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]pentanoate?
ethyl 2-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]pentanoate has a molecular weight of 256.30 g/mol, XLogP of 1.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-methyl-2,5-dioxooxolan-3-yl)methyl]pentanoate is sourced from PubChem (CID 20769963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).