6-(2-hydroxypent-4-ynyl)oxane-2,4-dione

C10H12O4 — CID 85419976

IUPAC6-(2-hydroxypent-4-ynyl)oxane-2,4-dione
SMILESC#CCC(O)CC1CC(=O)CC(=O)O1
InChIInChI=1S/C10H12O4/c1-2-3-7(11)4-9-5-8(12)6-10(13)14-9/h1,7,9,11H,3-6H2
InChIKeyVJRZQFMWFGWIIA-UHFFFAOYSA-N
MW196.20 g/mol
LogP0.04
Rot. Bonds3

About 6-(2-hydroxypent-4-ynyl)oxane-2,4-dione

6-(2-hydroxypent-4-ynyl)oxane-2,4-dione (PubChem CID 85419976) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is 6-(2-hydroxypent-4-ynyl)oxane-2,4-dione.

Molecular Properties

Compound Name6-(2-hydroxypent-4-ynyl)oxane-2,4-dione
PubChem CID85419976
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name6-(2-hydroxypent-4-ynyl)oxane-2,4-dione
SMILESC#CCC(O)CC1CC(=O)CC(=O)O1
InChIInChI=1S/C10H12O4/c1-2-3-7(11)4-9-5-8(12)6-10(13)14-9/h1,7,9,11H,3-6H2
InChIKeyVJRZQFMWFGWIIA-UHFFFAOYSA-N
XLogP0.04
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-hydroxypent-4-ynyl)oxane-2,4-dione?
The IUPAC name of 6-(2-hydroxypent-4-ynyl)oxane-2,4-dione (CID 85419976) is 6-(2-hydroxypent-4-ynyl)oxane-2,4-dione.
What is the SMILES notation for 6-(2-hydroxypent-4-ynyl)oxane-2,4-dione?
The canonical SMILES for 6-(2-hydroxypent-4-ynyl)oxane-2,4-dione is C#CCC(O)CC1CC(=O)CC(=O)O1.
What is the InChIKey of 6-(2-hydroxypent-4-ynyl)oxane-2,4-dione?
The InChIKey is VJRZQFMWFGWIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4/c1-2-3-7(11)4-9-5-8(12)6-10(13)14-9/h1,7,9,11H,3-6H2.
What are the key properties of 6-(2-hydroxypent-4-ynyl)oxane-2,4-dione?
6-(2-hydroxypent-4-ynyl)oxane-2,4-dione has a molecular weight of 196.20 g/mol, XLogP of 0.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-hydroxypent-4-ynyl)oxane-2,4-dione is sourced from PubChem (CID 85419976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).