4-methylpentan-2-one;propane-1,2,3-triol

C9H20O4 — CID 88598058

IUPAC4-methylpentan-2-one;propane-1,2,3-triol
SMILESCC(=O)CC(C)C.OCC(O)CO
InChIInChI=1S/C6H12O.C3H8O3/c1-5(2)4-6(3)7;4-1-3(6)2-5/h5H,4H2,1-3H3;3-6H,1-2H2
InChIKeyKFRVGZHPDTWFEU-UHFFFAOYSA-N
MW192.25 g/mol
LogP-0.05
Rot. Bonds4

About 4-methylpentan-2-one;propane-1,2,3-triol

4-methylpentan-2-one;propane-1,2,3-triol (PubChem CID 88598058) has the molecular formula C9H20O4 and a molecular weight of 192.25 g/mol. Its IUPAC name is 4-methylpentan-2-one;propane-1,2,3-triol.

Molecular Properties

Compound Name4-methylpentan-2-one;propane-1,2,3-triol
PubChem CID88598058
Molecular FormulaC9H20O4
Molecular Weight192.25 g/mol
Exact Mass192.14
IUPAC Name4-methylpentan-2-one;propane-1,2,3-triol
SMILESCC(=O)CC(C)C.OCC(O)CO
InChIInChI=1S/C6H12O.C3H8O3/c1-5(2)4-6(3)7;4-1-3(6)2-5/h5H,4H2,1-3H3;3-6H,1-2H2
InChIKeyKFRVGZHPDTWFEU-UHFFFAOYSA-N
XLogP-0.05
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.25
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 88828646
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CID 158984879
4-methylpentan-2-one;propane
CID 22138072
1-hydroxypropan-2-one;methane;propane-1,2-diol;propane-1,2,3-triol
CID 160542041
2-aminoethanol;4-methylpentan-2-one
CID 157060535
4,5-dihydroxypentan-2-one;ethane-1,2-diol;propan-2-one
CID 87707653
propane-1,2,3-triol;propan-2-ol;acetate
CID 22641262
4-methylpentan-2-one;methylsulfinylmethane
CID 87495455
hydroxylamine;1-hydroxypropan-2-one;propane-1,2,3-triol
CID 87631073
acetic acid;propane-1,2,3-triol;propan-2-one
CID 158983887
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CID 87718368

Frequently Asked Questions

What is the IUPAC name of 4-methylpentan-2-one;propane-1,2,3-triol?
The IUPAC name of 4-methylpentan-2-one;propane-1,2,3-triol (CID 88598058) is 4-methylpentan-2-one;propane-1,2,3-triol.
What is the SMILES notation for 4-methylpentan-2-one;propane-1,2,3-triol?
The canonical SMILES for 4-methylpentan-2-one;propane-1,2,3-triol is CC(=O)CC(C)C.OCC(O)CO.
What is the InChIKey of 4-methylpentan-2-one;propane-1,2,3-triol?
The InChIKey is KFRVGZHPDTWFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O.C3H8O3/c1-5(2)4-6(3)7;4-1-3(6)2-5/h5H,4H2,1-3H3;3-6H,1-2H2.
What are the key properties of 4-methylpentan-2-one;propane-1,2,3-triol?
4-methylpentan-2-one;propane-1,2,3-triol has a molecular weight of 192.25 g/mol, XLogP of -0.05, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentan-2-one;propane-1,2,3-triol is sourced from PubChem (CID 88598058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).