13-[(2S)-oxan-2-yl]oxytridecan-2-one

C18H34O3 — CID 129363277

IUPAC13-[(2S)-oxan-2-yl]oxytridecan-2-one
SMILESCC(=O)CCCCCCCCCCCO[C@H]1CCCCO1
InChIInChI=1S/C18H34O3/c1-17(19)13-9-7-5-3-2-4-6-8-11-15-20-18-14-10-12-16-21-18/h18H,2-16H2,1H3/t18-/m1/s1
InChIKeyOJOZIZWIGVSIOS-GOSISDBHSA-N
MW298.47 g/mol
LogP5.02
Rot. Bonds13

About 13-[(2S)-oxan-2-yl]oxytridecan-2-one

13-[(2S)-oxan-2-yl]oxytridecan-2-one (PubChem CID 129363277) has the molecular formula C18H34O3 and a molecular weight of 298.47 g/mol. Its IUPAC name is 13-[(2S)-oxan-2-yl]oxytridecan-2-one.

Molecular Properties

Compound Name13-[(2S)-oxan-2-yl]oxytridecan-2-one
PubChem CID129363277
Molecular FormulaC18H34O3
Molecular Weight298.47 g/mol
Exact Mass298.25
IUPAC Name13-[(2S)-oxan-2-yl]oxytridecan-2-one
SMILESCC(=O)CCCCCCCCCCCO[C@H]1CCCCO1
InChIInChI=1S/C18H34O3/c1-17(19)13-9-7-5-3-2-4-6-8-11-15-20-18-14-10-12-16-21-18/h18H,2-16H2,1H3/t18-/m1/s1
InChIKeyOJOZIZWIGVSIOS-GOSISDBHSA-N
XLogP5.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.47
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

14-(oxan-2-yloxy)tetradecanoic acid
CID 54500619
methyl 6-(oxan-2-yloxy)hexanoate
CID 10955377
(6S)-6-methyl-7-(oxan-2-yloxy)heptan-2-one
CID 11622725
[7-(oxan-2-yloxy)-2-oxoheptyl]phosphonic acid
CID 70606312
2-[5-[5-(oxan-2-yloxy)pentoxy]pentoxy]oxane
CID 155771365
6-cycloheptyloxyhexan-2-one
CID 61069930
2-octacosoxyoxane
CID 11214102
(E)-6-nitro-10-(oxan-2-yloxy)dec-6-en-2-one
CID 11130328
(10R)-1,10-bis(oxan-2-yloxy)undecan-6-one
CID 71407763
1-diethoxyphosphoryl-9-(oxan-2-yloxy)nonan-2-one
CID 121355402
2-(12-bromododecoxy)oxane
CID 11078592
18-(oxan-2-yloxy)octadecylphosphanium iodide
CID 157231904

Frequently Asked Questions

What is the IUPAC name of 13-[(2S)-oxan-2-yl]oxytridecan-2-one?
The IUPAC name of 13-[(2S)-oxan-2-yl]oxytridecan-2-one (CID 129363277) is 13-[(2S)-oxan-2-yl]oxytridecan-2-one.
What is the SMILES notation for 13-[(2S)-oxan-2-yl]oxytridecan-2-one?
The canonical SMILES for 13-[(2S)-oxan-2-yl]oxytridecan-2-one is CC(=O)CCCCCCCCCCCO[C@H]1CCCCO1.
What is the InChIKey of 13-[(2S)-oxan-2-yl]oxytridecan-2-one?
The InChIKey is OJOZIZWIGVSIOS-GOSISDBHSA-N. The full InChI is InChI=1S/C18H34O3/c1-17(19)13-9-7-5-3-2-4-6-8-11-15-20-18-14-10-12-16-21-18/h18H,2-16H2,1H3/t18-/m1/s1.
What are the key properties of 13-[(2S)-oxan-2-yl]oxytridecan-2-one?
13-[(2S)-oxan-2-yl]oxytridecan-2-one has a molecular weight of 298.47 g/mol, XLogP of 5.02, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[(2S)-oxan-2-yl]oxytridecan-2-one is sourced from PubChem (CID 129363277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).