methanol;4-methylpentan-2-one;hydrate

C7H18O3 — CID 87964162

IUPACmethanol;4-methylpentan-2-one;hydrate
SMILESCC(=O)CC(C)C.CO.O
InChIInChI=1S/C6H12O.CH4O.H2O/c1-5(2)4-6(3)7;1-2;/h5H,4H2,1-3H3;2H,1H3;1H2
InChIKeyVFTLJVXCIMNJAH-UHFFFAOYSA-N
MW150.22 g/mol
LogP0.41
Rot. Bonds2

About methanol;4-methylpentan-2-one;hydrate

methanol;4-methylpentan-2-one;hydrate (PubChem CID 87964162) has the molecular formula C7H18O3 and a molecular weight of 150.22 g/mol. Its IUPAC name is methanol;4-methylpentan-2-one;hydrate.

Molecular Properties

Compound Namemethanol;4-methylpentan-2-one;hydrate
PubChem CID87964162
Molecular FormulaC7H18O3
Molecular Weight150.22 g/mol
Exact Mass150.13
IUPAC Namemethanol;4-methylpentan-2-one;hydrate
SMILESCC(=O)CC(C)C.CO.O
InChIInChI=1S/C6H12O.CH4O.H2O/c1-5(2)4-6(3)7;1-2;/h5H,4H2,1-3H3;2H,1H3;1H2
InChIKeyVFTLJVXCIMNJAH-UHFFFAOYSA-N
XLogP0.41
TPSA68.80 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.22
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

bis(cerium(3+));4-methylpentan-2-one;tris(oxygen(2-))
CID 158984879
4-methylpentan-2-one;propane
CID 22138072
bis(1-hydroxypropan-2-one);4-methylpentan-2-one
CID 88828646
4-methylpentan-2-one;methylsulfinylmethane
CID 87495455
3,3-dimethylbutan-2-one;4-methylpentan-2-one
CID 87718368
4-methylpentan-2-one;2,3,5,6-tetramethylheptan-4-one
CID 159810749
2-aminoethanol;4-methylpentan-2-one
CID 157060535
4-methylpentan-2-one;propane-1,2,3-triol
CID 88598058
2-methylpentan-3-one;4-methylpentan-2-one
CID 87147995
4-methylpentan-2-ol;4-methylpentan-2-one;molecular hydrogen
CID 158587419
cyclohexanone;4-methylpentan-2-one
CID 22995271
butan-2-one;hexan-2-one;4-methylpentan-2-one;propan-2-one
CID 161207963

Frequently Asked Questions

What is the IUPAC name of methanol;4-methylpentan-2-one;hydrate?
The IUPAC name of methanol;4-methylpentan-2-one;hydrate (CID 87964162) is methanol;4-methylpentan-2-one;hydrate.
What is the SMILES notation for methanol;4-methylpentan-2-one;hydrate?
The canonical SMILES for methanol;4-methylpentan-2-one;hydrate is CC(=O)CC(C)C.CO.O.
What is the InChIKey of methanol;4-methylpentan-2-one;hydrate?
The InChIKey is VFTLJVXCIMNJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O.CH4O.H2O/c1-5(2)4-6(3)7;1-2;/h5H,4H2,1-3H3;2H,1H3;1H2.
What are the key properties of methanol;4-methylpentan-2-one;hydrate?
methanol;4-methylpentan-2-one;hydrate has a molecular weight of 150.22 g/mol, XLogP of 0.41, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;4-methylpentan-2-one;hydrate is sourced from PubChem (CID 87964162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).