3-methoxy-7-(oxan-2-yloxy)heptan-2-one

C13H24O4 — CID 15415821

IUPAC3-methoxy-7-(oxan-2-yloxy)heptan-2-one
SMILESCOC(CCCCOC1CCCCO1)C(C)=O
InChIInChI=1S/C13H24O4/c1-11(14)12(15-2)7-3-5-9-16-13-8-4-6-10-17-13/h12-13H,3-10H2,1-2H3
InChIKeyJDFLCYRBKOASOT-UHFFFAOYSA-N
MW244.33 g/mol
LogP2.30
Rot. Bonds8

About 3-methoxy-7-(oxan-2-yloxy)heptan-2-one

3-methoxy-7-(oxan-2-yloxy)heptan-2-one (PubChem CID 15415821) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is 3-methoxy-7-(oxan-2-yloxy)heptan-2-one.

Molecular Properties

Compound Name3-methoxy-7-(oxan-2-yloxy)heptan-2-one
PubChem CID15415821
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Name3-methoxy-7-(oxan-2-yloxy)heptan-2-one
SMILESCOC(CCCCOC1CCCCO1)C(C)=O
InChIInChI=1S/C13H24O4/c1-11(14)12(15-2)7-3-5-9-16-13-8-4-6-10-17-13/h12-13H,3-10H2,1-2H3
InChIKeyJDFLCYRBKOASOT-UHFFFAOYSA-N
XLogP2.30
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 12027932
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CID 546875
(7-Hydroperoxy-7-methoxy-2-oxoheptan-3-yl) acetate
CID 10537632
(2R)-2-(methoxymethoxy)-6-(oxan-2-yloxy)hexanal
CID 16006997
2-(Oxan-2-yloxy)heptanal
CID 86040713
(r)-2-[(Tetrahydro-2h-pyran-2-yl)oxy]-3-hexanone
CID 129866319
(s)-2-[(Tetrahydro-2h-pyran-2-yl)oxy]-3-hexanone
CID 129866329
2-(2-Tetrahydropyranyloxy)-3-decanone
CID 129866553
2-[(Tetrahydro-2H-pyran-2-yl)oxy]octan-3-one
CID 134861568
7-(Oxan-2-yloxy)-3-propan-2-yloxyheptan-2-one
CID 134905362
Penisterine C
CID 170990688
7-(Oxan-2-yloxy)-1-(oxiran-2-yl)heptan-1-one
CID 10355058

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-7-(oxan-2-yloxy)heptan-2-one?
The IUPAC name of 3-methoxy-7-(oxan-2-yloxy)heptan-2-one (CID 15415821) is 3-methoxy-7-(oxan-2-yloxy)heptan-2-one.
What is the SMILES notation for 3-methoxy-7-(oxan-2-yloxy)heptan-2-one?
The canonical SMILES for 3-methoxy-7-(oxan-2-yloxy)heptan-2-one is COC(CCCCOC1CCCCO1)C(C)=O.
What is the InChIKey of 3-methoxy-7-(oxan-2-yloxy)heptan-2-one?
The InChIKey is JDFLCYRBKOASOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4/c1-11(14)12(15-2)7-3-5-9-16-13-8-4-6-10-17-13/h12-13H,3-10H2,1-2H3.
What are the key properties of 3-methoxy-7-(oxan-2-yloxy)heptan-2-one?
3-methoxy-7-(oxan-2-yloxy)heptan-2-one has a molecular weight of 244.33 g/mol, XLogP of 2.30, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-7-(oxan-2-yloxy)heptan-2-one is sourced from PubChem (CID 15415821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).