4-methylpentan-2-ol;4-methylpentan-2-one;molecular hydrogen

C12H28O2 — CID 158587419

IUPAC4-methylpentan-2-ol;4-methylpentan-2-one;molecular hydrogen
SMILESCC(=O)CC(C)C.CC(C)CC(C)O.[H][H]
InChIInChI=1S/C6H14O.C6H12O.H2/c2*1-5(2)4-6(3)7;/h5-7H,4H2,1-3H3;5H,4H2,1-3H3;1H
InChIKeyHTZQXMWLIQMSDH-UHFFFAOYSA-N
MW204.35 g/mol
LogP3.28
Rot. Bonds4

About 4-methylpentan-2-ol;4-methylpentan-2-one;molecular hydrogen

4-methylpentan-2-ol;4-methylpentan-2-one;molecular hydrogen (PubChem CID 158587419) has the molecular formula C12H28O2 and a molecular weight of 204.35 g/mol. Its IUPAC name is 4-methylpentan-2-ol;4-methylpentan-2-one;molecular hydrogen.

Molecular Properties

Compound Name4-methylpentan-2-ol;4-methylpentan-2-one;molecular hydrogen
PubChem CID158587419
Molecular FormulaC12H28O2
Molecular Weight204.35 g/mol
Exact Mass204.21
IUPAC Name4-methylpentan-2-ol;4-methylpentan-2-one;molecular hydrogen
SMILESCC(=O)CC(C)C.CC(C)CC(C)O.[H][H]
InChIInChI=1S/C6H14O.C6H12O.H2/c2*1-5(2)4-6(3)7;/h5-7H,4H2,1-3H3;5H,4H2,1-3H3;1H
InChIKeyHTZQXMWLIQMSDH-UHFFFAOYSA-N
XLogP3.28
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.35
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methanol;4-methylpentan-2-one;hydrate
CID 87964162
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;propane-1,2,3-triol
CID 88598058
4-methylpentan-2-ol;titanium
CID 158071265
4-methylpentan-2-ol;zinc
CID 158419154
methane;(2R)-4-methylpentan-2-ol
CID 159585988
4-methylpentan-2-one;methylsulfinylmethane
CID 87495455
3,3-dimethylbutan-2-one;4-methylpentan-2-one
CID 87718368
carbon monoxide;4-hydroxypentan-2-one;rhodium
CID 134992044
4,6-dimethylheptan-2-ol;2,6-dimethylheptan-4-one
CID 146305544

Frequently Asked Questions

What is the IUPAC name of 4-methylpentan-2-ol;4-methylpentan-2-one;molecular hydrogen?
The IUPAC name of 4-methylpentan-2-ol;4-methylpentan-2-one;molecular hydrogen (CID 158587419) is 4-methylpentan-2-ol;4-methylpentan-2-one;molecular hydrogen.
What is the SMILES notation for 4-methylpentan-2-ol;4-methylpentan-2-one;molecular hydrogen?
The canonical SMILES for 4-methylpentan-2-ol;4-methylpentan-2-one;molecular hydrogen is CC(=O)CC(C)C.CC(C)CC(C)O.[H][H].
What is the InChIKey of 4-methylpentan-2-ol;4-methylpentan-2-one;molecular hydrogen?
The InChIKey is HTZQXMWLIQMSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O.C6H12O.H2/c2*1-5(2)4-6(3)7;/h5-7H,4H2,1-3H3;5H,4H2,1-3H3;1H.
What are the key properties of 4-methylpentan-2-ol;4-methylpentan-2-one;molecular hydrogen?
4-methylpentan-2-ol;4-methylpentan-2-one;molecular hydrogen has a molecular weight of 204.35 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentan-2-ol;4-methylpentan-2-one;molecular hydrogen is sourced from PubChem (CID 158587419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).