cyclohexanone;1-methoxypropan-2-ol;3-methoxypropyl acetate

C16H32O6 — CID 66905308

IUPACcyclohexanone;1-methoxypropan-2-ol;3-methoxypropyl acetate
SMILESCOCC(C)O.COCCCOC(C)=O.O=C1CCCCC1
InChIInChI=1S/C6H12O3.C6H10O.C4H10O2/c1-6(7)9-5-3-4-8-2;7-6-4-2-1-3-5-6;1-4(5)3-6-2/h3-5H2,1-2H3;1-5H2;4-5H,3H2,1-2H3
InChIKeyGVUMYGVUEWLJLE-UHFFFAOYSA-N
MW320.43 g/mol
LogP2.12
Rot. Bonds6

About cyclohexanone;1-methoxypropan-2-ol;3-methoxypropyl acetate

cyclohexanone;1-methoxypropan-2-ol;3-methoxypropyl acetate (PubChem CID 66905308) has the molecular formula C16H32O6 and a molecular weight of 320.43 g/mol. Its IUPAC name is cyclohexanone;1-methoxypropan-2-ol;3-methoxypropyl acetate.

Molecular Properties

Compound Namecyclohexanone;1-methoxypropan-2-ol;3-methoxypropyl acetate
PubChem CID66905308
Molecular FormulaC16H32O6
Molecular Weight320.43 g/mol
Exact Mass320.22
IUPAC Namecyclohexanone;1-methoxypropan-2-ol;3-methoxypropyl acetate
SMILESCOCC(C)O.COCCCOC(C)=O.O=C1CCCCC1
InChIInChI=1S/C6H12O3.C6H10O.C4H10O2/c1-6(7)9-5-3-4-8-2;7-6-4-2-1-3-5-6;1-4(5)3-6-2/h3-5H2,1-2H3;1-5H2;4-5H,3H2,1-2H3
InChIKeyGVUMYGVUEWLJLE-UHFFFAOYSA-N
XLogP2.12
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 cyclohexanone;1-methoxypropan-2-ol;3-methoxypropyl acetate?
The IUPAC name of cyclohexanone;1-methoxypropan-2-ol;3-methoxypropyl acetate (CID 66905308) is cyclohexanone;1-methoxypropan-2-ol;3-methoxypropyl acetate.
What is the SMILES notation for cyclohexanone;1-methoxypropan-2-ol;3-methoxypropyl acetate?
The canonical SMILES for cyclohexanone;1-methoxypropan-2-ol;3-methoxypropyl acetate is COCC(C)O.COCCCOC(C)=O.O=C1CCCCC1.
What is the InChIKey of cyclohexanone;1-methoxypropan-2-ol;3-methoxypropyl acetate?
The InChIKey is GVUMYGVUEWLJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3.C6H10O.C4H10O2/c1-6(7)9-5-3-4-8-2;7-6-4-2-1-3-5-6;1-4(5)3-6-2/h3-5H2,1-2H3;1-5H2;4-5H,3H2,1-2H3.
What are the key properties of cyclohexanone;1-methoxypropan-2-ol;3-methoxypropyl acetate?
cyclohexanone;1-methoxypropan-2-ol;3-methoxypropyl acetate has a molecular weight of 320.43 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanone;1-methoxypropan-2-ol;3-methoxypropyl acetate is sourced from PubChem (CID 66905308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).