7-(oxan-2-yloxy)-3-phenylmethoxyheptan-2-one

C19H28O4 — CID 15415822

IUPAC7-(oxan-2-yloxy)-3-phenylmethoxyheptan-2-one
SMILESCC(=O)C(CCCCOC1CCCCO1)OCc1ccccc1
InChIInChI=1S/C19H28O4/c1-16(20)18(23-15-17-9-3-2-4-10-17)11-5-7-13-21-19-12-6-8-14-22-19/h2-4,9-10,18-19H,5-8,11-15H2,1H3
InChIKeyNNCLIUZOUZBXNG-UHFFFAOYSA-N
MW320.43 g/mol
LogP3.87
Rot. Bonds10

About 7-(oxan-2-yloxy)-3-phenylmethoxyheptan-2-one

7-(oxan-2-yloxy)-3-phenylmethoxyheptan-2-one (PubChem CID 15415822) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is 7-(oxan-2-yloxy)-3-phenylmethoxyheptan-2-one.

Molecular Properties

Compound Name7-(oxan-2-yloxy)-3-phenylmethoxyheptan-2-one
PubChem CID15415822
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name7-(oxan-2-yloxy)-3-phenylmethoxyheptan-2-one
SMILESCC(=O)C(CCCCOC1CCCCO1)OCc1ccccc1
InChIInChI=1S/C19H28O4/c1-16(20)18(23-15-17-9-3-2-4-10-17)11-5-7-13-21-19-12-6-8-14-22-19/h2-4,9-10,18-19H,5-8,11-15H2,1H3
InChIKeyNNCLIUZOUZBXNG-UHFFFAOYSA-N
XLogP3.87
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.87
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

(+)-(R,E)-2-Benzyloxy-7,7-dimethoxy-hept-4-en-3-one
CID 24746754
(-)-(S)-2-Benzyloxy-1-[(2S,3R)-3-(2,2-dimethoxy-ethyl)-oxiranyl]-propan-1-one
CID 24746756
(+)-(S)-2-Benzyloxy-1-[(2R,3R)-3-(2,2-dimethoxy-ethyl)-oxiranyl]-propan-1-one
CID 24746757
(+)-(R)-2-Benzyloxy-1-[(2R,3R)-3-(2,2-dimethoxy-ethyl)-oxiranyl]-propan-1-one
CID 24747741
(-)-(S)-2-Benzyloxy-1-[(2S,3S)-3-(2,2-dimethoxy-ethyl)-oxiranyl]-propan-1-one
CID 24747742
Ethanone, 1,2-diphenyl-2-((tetrahydro-2H-pyran-2-yl)oxy)-
CID 103509
(+)-2-Benzyloxy-1-[(2R,3R)-3-(2,2-dimethoxy-ethyl)-oxiranyl]-ethanone
CID 16745981
(-)-(2S,5S)-2-Benzyloxy-5-hydroxy-7,7-dimethoxy-heptan-3-one
CID 16745968
(E)-1-Benzyloxy-6,6-dimethoxy-hex-3-en-2-one
CID 16745970
(-)-2-Benzyloxy-1-[(2S,3S)-3-(2,2-dimethoxy-ethyl)-oxiranyl]-ethanone
CID 16746019
(-)-2-Benzyloxy-1-[(2S,3R)-3-(2,2-dimethoxy-ethyl)-oxiranyl]-ethanone
CID 23640760
(+)-2-Benzyloxy-1-[(2R,3S)-3-(2,2-dimethoxy-ethyl)-oxiranyl]-ethanone
CID 23640761

Frequently Asked Questions

What is the IUPAC name of 7-(oxan-2-yloxy)-3-phenylmethoxyheptan-2-one?
The IUPAC name of 7-(oxan-2-yloxy)-3-phenylmethoxyheptan-2-one (CID 15415822) is 7-(oxan-2-yloxy)-3-phenylmethoxyheptan-2-one.
What is the SMILES notation for 7-(oxan-2-yloxy)-3-phenylmethoxyheptan-2-one?
The canonical SMILES for 7-(oxan-2-yloxy)-3-phenylmethoxyheptan-2-one is CC(=O)C(CCCCOC1CCCCO1)OCc1ccccc1.
What is the InChIKey of 7-(oxan-2-yloxy)-3-phenylmethoxyheptan-2-one?
The InChIKey is NNCLIUZOUZBXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O4/c1-16(20)18(23-15-17-9-3-2-4-10-17)11-5-7-13-21-19-12-6-8-14-22-19/h2-4,9-10,18-19H,5-8,11-15H2,1H3.
What are the key properties of 7-(oxan-2-yloxy)-3-phenylmethoxyheptan-2-one?
7-(oxan-2-yloxy)-3-phenylmethoxyheptan-2-one has a molecular weight of 320.43 g/mol, XLogP of 3.87, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(oxan-2-yloxy)-3-phenylmethoxyheptan-2-one is sourced from PubChem (CID 15415822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).