ethyl 2-[(2S,3S,5R)-5-ethyl-2-pentyloxolan-3-yl]-2-oxoacetate

C15H26O4 — CID 146161984

IUPACethyl 2-[(2S,3S,5R)-5-ethyl-2-pentyloxolan-3-yl]-2-oxoacetate
SMILESCCCCC[C@@H]1O[C@H](CC)C[C@@H]1C(=O)C(=O)OCC
InChIInChI=1S/C15H26O4/c1-4-7-8-9-13-12(10-11(5-2)19-13)14(16)15(17)18-6-3/h11-13H,4-10H2,1-3H3/t11-,12+,13+/m1/s1
InChIKeyJEKVUJWQULFKIJ-AGIUHOORSA-N
MW270.37 g/mol
LogP2.88
Rot. Bonds8

About ethyl 2-[(2S,3S,5R)-5-ethyl-2-pentyloxolan-3-yl]-2-oxoacetate

ethyl 2-[(2S,3S,5R)-5-ethyl-2-pentyloxolan-3-yl]-2-oxoacetate (PubChem CID 146161984) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is ethyl 2-[(2S,3S,5R)-5-ethyl-2-pentyloxolan-3-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[(2S,3S,5R)-5-ethyl-2-pentyloxolan-3-yl]-2-oxoacetate
PubChem CID146161984
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Nameethyl 2-[(2S,3S,5R)-5-ethyl-2-pentyloxolan-3-yl]-2-oxoacetate
SMILESCCCCC[C@@H]1O[C@H](CC)C[C@@H]1C(=O)C(=O)OCC
InChIInChI=1S/C15H26O4/c1-4-7-8-9-13-12(10-11(5-2)19-13)14(16)15(17)18-6-3/h11-13H,4-10H2,1-3H3/t11-,12+,13+/m1/s1
InChIKeyJEKVUJWQULFKIJ-AGIUHOORSA-N
XLogP2.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-butyl-4,5-dioxooxolane-3-carboxylate
CID 44390886
methyl (2S)-2-octyl-4,5-dioxooxolane-3-carboxylate
CID 44390903
methyl (2S)-2-decyl-4,5-dioxooxolane-3-carboxylate
CID 44390946
Methyl 2-oxo-8-oxabicyclo[3.2.1]octane-3-carboxylate
CID 122163471
[4,6-Diacetyloxy-5-fluoro-3-(formyloxymethyl)-2-oxooctyl] acetate
CID 155647583
(2R,4R,5R)-5-(3-methylbutanoyl)oxolane-2,4-dicarboxylic acid
CID 10634025
3-(6-Ethoxycarbonylhexyl)tetrahydrofuran-2,4-dione
CID 11391207
1-(a-Tetrahydrofuryl)-2-carboethoxypentan-3-one
CID 129809943
Ethyl 2-oxo-8-oxabicyclo[3.2.1]octane-3-carboxylate
CID 135013681
CID 139211729
CID 139211729
CID 139211731
CID 139211731
ethyl 2-[(2S,3S,5S)-5-cyclohexyl-2-pentyloxolan-3-yl]-2-oxoacetate
CID 146161988

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S,3S,5R)-5-ethyl-2-pentyloxolan-3-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[(2S,3S,5R)-5-ethyl-2-pentyloxolan-3-yl]-2-oxoacetate (CID 146161984) is ethyl 2-[(2S,3S,5R)-5-ethyl-2-pentyloxolan-3-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[(2S,3S,5R)-5-ethyl-2-pentyloxolan-3-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[(2S,3S,5R)-5-ethyl-2-pentyloxolan-3-yl]-2-oxoacetate is CCCCC[C@@H]1O[C@H](CC)C[C@@H]1C(=O)C(=O)OCC.
What is the InChIKey of ethyl 2-[(2S,3S,5R)-5-ethyl-2-pentyloxolan-3-yl]-2-oxoacetate?
The InChIKey is JEKVUJWQULFKIJ-AGIUHOORSA-N. The full InChI is InChI=1S/C15H26O4/c1-4-7-8-9-13-12(10-11(5-2)19-13)14(16)15(17)18-6-3/h11-13H,4-10H2,1-3H3/t11-,12+,13+/m1/s1.
What are the key properties of ethyl 2-[(2S,3S,5R)-5-ethyl-2-pentyloxolan-3-yl]-2-oxoacetate?
ethyl 2-[(2S,3S,5R)-5-ethyl-2-pentyloxolan-3-yl]-2-oxoacetate has a molecular weight of 270.37 g/mol, XLogP of 2.88, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S,3S,5R)-5-ethyl-2-pentyloxolan-3-yl]-2-oxoacetate is sourced from PubChem (CID 146161984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).