(6S)-6-methyl-7-(oxan-2-yloxy)heptan-2-one

C13H24O3 — CID 11622725

IUPAC(6S)-6-methyl-7-(oxan-2-yloxy)heptan-2-one
SMILESCC(=O)CCC[C@H](C)COC1CCCCO1
InChIInChI=1S/C13H24O3/c1-11(6-5-7-12(2)14)10-16-13-8-3-4-9-15-13/h11,13H,3-10H2,1-2H3/t11-,13?/m0/s1
InChIKeyQATYWYWXGPNTNI-AMGKYWFPSA-N
MW228.33 g/mol
LogP2.92
Rot. Bonds7

About (6S)-6-methyl-7-(oxan-2-yloxy)heptan-2-one

(6S)-6-methyl-7-(oxan-2-yloxy)heptan-2-one (PubChem CID 11622725) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is (6S)-6-methyl-7-(oxan-2-yloxy)heptan-2-one.

Molecular Properties

Compound Name(6S)-6-methyl-7-(oxan-2-yloxy)heptan-2-one
PubChem CID11622725
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name(6S)-6-methyl-7-(oxan-2-yloxy)heptan-2-one
SMILESCC(=O)CCC[C@H](C)COC1CCCCO1
InChIInChI=1S/C13H24O3/c1-11(6-5-7-12(2)14)10-16-13-8-3-4-9-15-13/h11,13H,3-10H2,1-2H3/t11-,13?/m0/s1
InChIKeyQATYWYWXGPNTNI-AMGKYWFPSA-N
XLogP2.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,6-dimethyl-7-(oxan-2-yloxy)heptan-1-ol
CID 85158047
13-[(2S)-oxan-2-yl]oxytridecan-2-one
CID 129363277
2-[(2R)-2-methylpentoxy]oxane
CID 57327472
2-[(2R)-4-iodo-2-methylbutoxy]oxane
CID 11779415
4-amino-2-methylbutan-1-ol;3-methyl-4-(oxan-2-yloxy)butan-1-amine
CID 159084006
methyl (2R)-2-methyl-3-[(2R)-oxan-2-yl]oxypropanoate
CID 92975409
methyl (2S)-2-methyl-3-(oxan-2-yloxy)propanoate
CID 11195022
3-methyl-4-(oxan-2-yloxy)butanal
CID 58732523
2-(2-methylpent-4-ynoxy)oxane
CID 143125735
hydrazine;2-[(2R)-2-methylbutoxy]oxane;(3R)-3-methyl-4-(oxan-2-yloxy)butan-1-amine;hydrate
CID 158281779
[(2S,3S)-3-methyl-2-[(3R)-3-methyl-4-(oxan-2-yloxy)butyl]oxiran-2-yl]methanol
CID 10400301
2-[(E,2R)-4-iodo-2-methylpent-3-enoxy]oxane
CID 10870601

Frequently Asked Questions

What is the IUPAC name of (6S)-6-methyl-7-(oxan-2-yloxy)heptan-2-one?
The IUPAC name of (6S)-6-methyl-7-(oxan-2-yloxy)heptan-2-one (CID 11622725) is (6S)-6-methyl-7-(oxan-2-yloxy)heptan-2-one.
What is the SMILES notation for (6S)-6-methyl-7-(oxan-2-yloxy)heptan-2-one?
The canonical SMILES for (6S)-6-methyl-7-(oxan-2-yloxy)heptan-2-one is CC(=O)CCC[C@H](C)COC1CCCCO1.
What is the InChIKey of (6S)-6-methyl-7-(oxan-2-yloxy)heptan-2-one?
The InChIKey is QATYWYWXGPNTNI-AMGKYWFPSA-N. The full InChI is InChI=1S/C13H24O3/c1-11(6-5-7-12(2)14)10-16-13-8-3-4-9-15-13/h11,13H,3-10H2,1-2H3/t11-,13?/m0/s1.
What are the key properties of (6S)-6-methyl-7-(oxan-2-yloxy)heptan-2-one?
(6S)-6-methyl-7-(oxan-2-yloxy)heptan-2-one has a molecular weight of 228.33 g/mol, XLogP of 2.92, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-methyl-7-(oxan-2-yloxy)heptan-2-one is sourced from PubChem (CID 11622725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).