hex-3-yne-2,5-dione

C6H6O2 — CID 11412356

IUPAChex-3-yne-2,5-dione
SMILESCC(=O)C#CC(C)=O
InChIInChI=1S/C6H6O2/c1-5(7)3-4-6(2)8/h1-2H3
InChIKeyRNSUHNFHYWLYBN-UHFFFAOYSA-N
MW110.11 g/mol
LogP0.17
Rot. Bonds

About hex-3-yne-2,5-dione

hex-3-yne-2,5-dione (PubChem CID 11412356) has the molecular formula C6H6O2 and a molecular weight of 110.11 g/mol. Its IUPAC name is hex-3-yne-2,5-dione.

Molecular Properties

Compound Namehex-3-yne-2,5-dione
PubChem CID11412356
Molecular FormulaC6H6O2
Molecular Weight110.11 g/mol
Exact Mass110.04
IUPAC Namehex-3-yne-2,5-dione
SMILESCC(=O)C#CC(C)=O
InChIInChI=1S/C6H6O2/c1-5(7)3-4-6(2)8/h1-2H3
InChIKeyRNSUHNFHYWLYBN-UHFFFAOYSA-N
XLogP0.17
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.11
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-oxopent-2-ynoic acid
CID 57311770
octa-3,5-diyne-2,7-dione
CID 45085430
4-aminobut-3-yn-2-one
CID 173418861
5-hydroxyhex-3-yn-2-one
CID 160903445
4-[2,4,5-tris(3-oxobut-1-ynyl)phenyl]but-3-yn-2-one
CID 118147499
5-(dimethylamino)pent-3-yn-2-one
CID 129178345
6-trimethylsilylhexa-3,5-diyn-2-one
CID 11275194
acetic acid;gold;zinc
CID 170551758
[(2R)-5-oxohex-3-yn-2-yl] acetate
CID 11804973
5-(dimethylamino)-5-methylhex-3-yn-2-one;ethane
CID 172627892
4-oxopent-2-ynyl 2-oxopropanoate
CID 170672415
propa-1,2-diene;propan-2-one
CID 159669386

Frequently Asked Questions

What is the IUPAC name of hex-3-yne-2,5-dione?
The IUPAC name of hex-3-yne-2,5-dione (CID 11412356) is hex-3-yne-2,5-dione.
What is the SMILES notation for hex-3-yne-2,5-dione?
The canonical SMILES for hex-3-yne-2,5-dione is CC(=O)C#CC(C)=O.
What is the InChIKey of hex-3-yne-2,5-dione?
The InChIKey is RNSUHNFHYWLYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O2/c1-5(7)3-4-6(2)8/h1-2H3.
What are the key properties of hex-3-yne-2,5-dione?
hex-3-yne-2,5-dione has a molecular weight of 110.11 g/mol, XLogP of 0.17, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hex-3-yne-2,5-dione is sourced from PubChem (CID 11412356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).