hexane-2,3-dione

C6H10O2 — CID 19707

IUPAChexane-2,3-dione
SMILESCCCC(=O)C(C)=O
InChIInChI=1S/C6H10O2/c1-3-4-6(8)5(2)7/h3-4H2,1-2H3
InChIKeyMWVFCEVNXHTDNF-UHFFFAOYSA-N
MW114.14 g/mol
LogP0.94
Rot. Bonds3

About hexane-2,3-dione

hexane-2,3-dione (PubChem CID 19707) has the molecular formula C6H10O2 and a molecular weight of 114.14 g/mol. Its IUPAC name is hexane-2,3-dione.

Molecular Properties

Compound Namehexane-2,3-dione
PubChem CID19707
Molecular FormulaC6H10O2
Molecular Weight114.14 g/mol
Exact Mass114.07
IUPAC Namehexane-2,3-dione
SMILESCCCC(=O)C(C)=O
InChIInChI=1S/C6H10O2/c1-3-4-6(8)5(2)7/h3-4H2,1-2H3
InChIKeyMWVFCEVNXHTDNF-UHFFFAOYSA-N
XLogP0.94
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.14
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hexane-2,3-dione?
The IUPAC name of hexane-2,3-dione (CID 19707) is hexane-2,3-dione.
What is the SMILES notation for hexane-2,3-dione?
The canonical SMILES for hexane-2,3-dione is CCCC(=O)C(C)=O.
What is the InChIKey of hexane-2,3-dione?
The InChIKey is MWVFCEVNXHTDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2/c1-3-4-6(8)5(2)7/h3-4H2,1-2H3.
What are the key properties of hexane-2,3-dione?
hexane-2,3-dione has a molecular weight of 114.14 g/mol, XLogP of 0.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexane-2,3-dione is sourced from PubChem (CID 19707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).