hexane-2,5-di(18O)one

C6H10O2 — CID 90798062

IUPAChexane-2,5-di(18O)one
SMILESCC(=O)CCC(C)=[18O]
InChIInChI=1S/C6H10O2/c1-5(7)3-4-6(2)8/h3-4H2,1-2H3/i7+2
InChIKeyOJVAMHKKJGICOG-WGGUOBTBSA-N
MW116.14 g/mol
LogP0.94
Rot. Bonds3

About hexane-2,5-di(18O)one

hexane-2,5-di(18O)one (PubChem CID 90798062) has the molecular formula C6H10O2 and a molecular weight of 116.14 g/mol. Its IUPAC name is hexane-2,5-di(18O)one.

Molecular Properties

Compound Namehexane-2,5-di(18O)one
PubChem CID90798062
Molecular FormulaC6H10O2
Molecular Weight116.14 g/mol
Exact Mass116.07
IUPAC Namehexane-2,5-di(18O)one
SMILESCC(=O)CCC(C)=[18O]
InChIInChI=1S/C6H10O2/c1-5(7)3-4-6(2)8/h3-4H2,1-2H3/i7+2
InChIKeyOJVAMHKKJGICOG-WGGUOBTBSA-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 ≤ 500116.14
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 8035
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dicalcium;hydride;bis(4-oxopentanoic acid)
CID 174942614
copper bis(4-oxopentanoate)
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4-oxopentanamide;titanium
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tris(4-oxopentanoate);vanadium
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CID 537416
pentadecane-2,14-dione
CID 10966641
2,5-dioxohexanal
CID 118437747
N,4-dioxopentanamide
CID 87531074

Frequently Asked Questions

What is the IUPAC name of hexane-2,5-di(18O)one?
The IUPAC name of hexane-2,5-di(18O)one (CID 90798062) is hexane-2,5-di(18O)one.
What is the SMILES notation for hexane-2,5-di(18O)one?
The canonical SMILES for hexane-2,5-di(18O)one is CC(=O)CCC(C)=[18O].
What is the InChIKey of hexane-2,5-di(18O)one?
The InChIKey is OJVAMHKKJGICOG-WGGUOBTBSA-N. The full InChI is InChI=1S/C6H10O2/c1-5(7)3-4-6(2)8/h3-4H2,1-2H3/i7+2.
What are the key properties of hexane-2,5-di(18O)one?
hexane-2,5-di(18O)one has a molecular weight of 116.14 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-2,5-di(18O)one is sourced from PubChem (CID 90798062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).