4-methylpentan-2-one;1-propoxypropan-2-ol

C12H26O3 — CID 87072232

IUPAC4-methylpentan-2-one;1-propoxypropan-2-ol
SMILESCC(=O)CC(C)C.CCCOCC(C)O
InChIInChI=1S/C6H14O2.C6H12O/c1-3-4-8-5-6(2)7;1-5(2)4-6(3)7/h6-7H,3-5H2,1-2H3;5H,4H2,1-3H3
InChIKeyGYCAQKMTEITZKV-UHFFFAOYSA-N
MW218.34 g/mol
LogP2.42
Rot. Bonds6

About 4-methylpentan-2-one;1-propoxypropan-2-ol

4-methylpentan-2-one;1-propoxypropan-2-ol (PubChem CID 87072232) has the molecular formula C12H26O3 and a molecular weight of 218.34 g/mol. Its IUPAC name is 4-methylpentan-2-one;1-propoxypropan-2-ol.

Molecular Properties

Compound Name4-methylpentan-2-one;1-propoxypropan-2-ol
PubChem CID87072232
Molecular FormulaC12H26O3
Molecular Weight218.34 g/mol
Exact Mass218.19
IUPAC Name4-methylpentan-2-one;1-propoxypropan-2-ol
SMILESCC(=O)CC(C)C.CCCOCC(C)O
InChIInChI=1S/C6H14O2.C6H12O/c1-3-4-8-5-6(2)7;1-5(2)4-6(3)7/h6-7H,3-5H2,1-2H3;5H,4H2,1-3H3
InChIKeyGYCAQKMTEITZKV-UHFFFAOYSA-N
XLogP2.42
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methylpentan-2-one;1-propoxypropan-2-ol?
The IUPAC name of 4-methylpentan-2-one;1-propoxypropan-2-ol (CID 87072232) is 4-methylpentan-2-one;1-propoxypropan-2-ol.
What is the SMILES notation for 4-methylpentan-2-one;1-propoxypropan-2-ol?
The canonical SMILES for 4-methylpentan-2-one;1-propoxypropan-2-ol is CC(=O)CC(C)C.CCCOCC(C)O.
What is the InChIKey of 4-methylpentan-2-one;1-propoxypropan-2-ol?
The InChIKey is GYCAQKMTEITZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O2.C6H12O/c1-3-4-8-5-6(2)7;1-5(2)4-6(3)7/h6-7H,3-5H2,1-2H3;5H,4H2,1-3H3.
What are the key properties of 4-methylpentan-2-one;1-propoxypropan-2-ol?
4-methylpentan-2-one;1-propoxypropan-2-ol has a molecular weight of 218.34 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentan-2-one;1-propoxypropan-2-ol is sourced from PubChem (CID 87072232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).