1-decoxypropan-2-ol;heptan-2-one;1-methoxypropan-2-yl acetate

C26H54O6 — CID 159744680

IUPAC1-decoxypropan-2-ol;heptan-2-one;1-methoxypropan-2-yl acetate
SMILESCCCCCC(C)=O.CCCCCCCCCCOCC(C)O.COCC(C)OC(C)=O
InChIInChI=1S/C13H28O2.C7H14O.C6H12O3/c1-3-4-5-6-7-8-9-10-11-15-12-13(2)14;1-3-4-5-6-7(2)8;1-5(4-8-3)9-6(2)7/h13-14H,3-12H2,1-2H3;3-6H2,1-2H3;5H,4H2,1-3H3
InChIKeyNCWXUIZBSIXZQK-UHFFFAOYSA-N
MW462.71 g/mol
LogP6.26
Rot. Bonds18

About 1-decoxypropan-2-ol;heptan-2-one;1-methoxypropan-2-yl acetate

1-decoxypropan-2-ol;heptan-2-one;1-methoxypropan-2-yl acetate (PubChem CID 159744680) has the molecular formula C26H54O6 and a molecular weight of 462.71 g/mol. Its IUPAC name is 1-decoxypropan-2-ol;heptan-2-one;1-methoxypropan-2-yl acetate.

Molecular Properties

Compound Name1-decoxypropan-2-ol;heptan-2-one;1-methoxypropan-2-yl acetate
PubChem CID159744680
Molecular FormulaC26H54O6
Molecular Weight462.71 g/mol
Exact Mass462.39
IUPAC Name1-decoxypropan-2-ol;heptan-2-one;1-methoxypropan-2-yl acetate
SMILESCCCCCC(C)=O.CCCCCCCCCCOCC(C)O.COCC(C)OC(C)=O
InChIInChI=1S/C13H28O2.C7H14O.C6H12O3/c1-3-4-5-6-7-8-9-10-11-15-12-13(2)14;1-3-4-5-6-7(2)8;1-5(4-8-3)9-6(2)7/h13-14H,3-12H2,1-2H3;3-6H2,1-2H3;5H,4H2,1-3H3
InChIKeyNCWXUIZBSIXZQK-UHFFFAOYSA-N
XLogP6.26
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.71
LogP ≤ 56.26
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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Related Compounds

1-pentoxypropan-2-yl acetate
CID 87356806
(2S)-1-octoxypropan-2-ol
CID 55250295
1-tridecoxypropan-2-ol
CID 19798268
7-hexoxyheptan-2-one
CID 122428493
1-butoxypropan-2-ol;1-hexoxypropan-2-ol
CID 158093750
1-methoxypropan-2-yl acetate;pentanoic acid
CID 175986355
1-methoxypropan-2-yl icosanoate
CID 91752077
1-decoxypropan-2-yl acetate;ethyl 3-ethoxypropanoate
CID 158191004
1-(3-methoxypropoxy)propan-2-yl acetate
CID 73357448
7-(2-methylpropoxy)heptan-2-one
CID 170366767
methoxyethane;1-methoxypropan-2-yl acetate
CID 174926561
11-butoxyundecan-2-one
CID 175547866

Frequently Asked Questions

What is the IUPAC name of 1-decoxypropan-2-ol;heptan-2-one;1-methoxypropan-2-yl acetate?
The IUPAC name of 1-decoxypropan-2-ol;heptan-2-one;1-methoxypropan-2-yl acetate (CID 159744680) is 1-decoxypropan-2-ol;heptan-2-one;1-methoxypropan-2-yl acetate.
What is the SMILES notation for 1-decoxypropan-2-ol;heptan-2-one;1-methoxypropan-2-yl acetate?
The canonical SMILES for 1-decoxypropan-2-ol;heptan-2-one;1-methoxypropan-2-yl acetate is CCCCCC(C)=O.CCCCCCCCCCOCC(C)O.COCC(C)OC(C)=O.
What is the InChIKey of 1-decoxypropan-2-ol;heptan-2-one;1-methoxypropan-2-yl acetate?
The InChIKey is NCWXUIZBSIXZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O2.C7H14O.C6H12O3/c1-3-4-5-6-7-8-9-10-11-15-12-13(2)14;1-3-4-5-6-7(2)8;1-5(4-8-3)9-6(2)7/h13-14H,3-12H2,1-2H3;3-6H2,1-2H3;5H,4H2,1-3H3.
What are the key properties of 1-decoxypropan-2-ol;heptan-2-one;1-methoxypropan-2-yl acetate?
1-decoxypropan-2-ol;heptan-2-one;1-methoxypropan-2-yl acetate has a molecular weight of 462.71 g/mol, XLogP of 6.26, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decoxypropan-2-ol;heptan-2-one;1-methoxypropan-2-yl acetate is sourced from PubChem (CID 159744680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).