5-ethynyl-3-[2-(4-ethynyl-5-methyl-2-oxooxolan-3-yl)ethyl]-4-methyloxolan-2-one

C16H18O4 — CID 126487748

IUPAC5-ethynyl-3-[2-(4-ethynyl-5-methyl-2-oxooxolan-3-yl)ethyl]-4-methyloxolan-2-one
SMILESC#CC1OC(=O)C(CCC2C(=O)OC(C)C2C#C)C1C
InChIInChI=1S/C16H18O4/c1-5-11-10(4)19-16(18)13(11)8-7-12-9(3)14(6-2)20-15(12)17/h1-2,9-14H,7-8H2,3-4H3
InChIKeyZXMFRKVAXJSBLC-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.39
Rot. Bonds3

About 5-ethynyl-3-[2-(4-ethynyl-5-methyl-2-oxooxolan-3-yl)ethyl]-4-methyloxolan-2-one

5-ethynyl-3-[2-(4-ethynyl-5-methyl-2-oxooxolan-3-yl)ethyl]-4-methyloxolan-2-one (PubChem CID 126487748) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is 5-ethynyl-3-[2-(4-ethynyl-5-methyl-2-oxooxolan-3-yl)ethyl]-4-methyloxolan-2-one.

Molecular Properties

Compound Name5-ethynyl-3-[2-(4-ethynyl-5-methyl-2-oxooxolan-3-yl)ethyl]-4-methyloxolan-2-one
PubChem CID126487748
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Name5-ethynyl-3-[2-(4-ethynyl-5-methyl-2-oxooxolan-3-yl)ethyl]-4-methyloxolan-2-one
SMILESC#CC1OC(=O)C(CCC2C(=O)OC(C)C2C#C)C1C
InChIInChI=1S/C16H18O4/c1-5-11-10(4)19-16(18)13(11)8-7-12-9(3)14(6-2)20-15(12)17/h1-2,9-14H,7-8H2,3-4H3
InChIKeyZXMFRKVAXJSBLC-UHFFFAOYSA-N
XLogP1.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-3-[2-(4-ethynyl-5-methyl-2-oxooxolan-3-yl)ethyl]-4-methyloxolan-2-one?
The IUPAC name of 5-ethynyl-3-[2-(4-ethynyl-5-methyl-2-oxooxolan-3-yl)ethyl]-4-methyloxolan-2-one (CID 126487748) is 5-ethynyl-3-[2-(4-ethynyl-5-methyl-2-oxooxolan-3-yl)ethyl]-4-methyloxolan-2-one.
What is the SMILES notation for 5-ethynyl-3-[2-(4-ethynyl-5-methyl-2-oxooxolan-3-yl)ethyl]-4-methyloxolan-2-one?
The canonical SMILES for 5-ethynyl-3-[2-(4-ethynyl-5-methyl-2-oxooxolan-3-yl)ethyl]-4-methyloxolan-2-one is C#CC1OC(=O)C(CCC2C(=O)OC(C)C2C#C)C1C.
What is the InChIKey of 5-ethynyl-3-[2-(4-ethynyl-5-methyl-2-oxooxolan-3-yl)ethyl]-4-methyloxolan-2-one?
The InChIKey is ZXMFRKVAXJSBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4/c1-5-11-10(4)19-16(18)13(11)8-7-12-9(3)14(6-2)20-15(12)17/h1-2,9-14H,7-8H2,3-4H3.
What are the key properties of 5-ethynyl-3-[2-(4-ethynyl-5-methyl-2-oxooxolan-3-yl)ethyl]-4-methyloxolan-2-one?
5-ethynyl-3-[2-(4-ethynyl-5-methyl-2-oxooxolan-3-yl)ethyl]-4-methyloxolan-2-one has a molecular weight of 274.32 g/mol, XLogP of 1.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-3-[2-(4-ethynyl-5-methyl-2-oxooxolan-3-yl)ethyl]-4-methyloxolan-2-one is sourced from PubChem (CID 126487748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).