2-butyl-3-undecyloxirane

C17H34O — CID 88518775

IUPAC2-butyl-3-undecyloxirane
SMILESCCCCCCCCCCCC1OC1CCCC
InChIInChI=1S/C17H34O/c1-3-5-7-8-9-10-11-12-13-15-17-16(18-17)14-6-4-2/h16-17H,3-15H2,1-2H3
InChIKeyZWIQMQSITAYIAE-UHFFFAOYSA-N
MW254.46 g/mol
LogP5.86
Rot. Bonds13

About 2-butyl-3-undecyloxirane

2-butyl-3-undecyloxirane (PubChem CID 88518775) has the molecular formula C17H34O and a molecular weight of 254.46 g/mol. Its IUPAC name is 2-butyl-3-undecyloxirane.

Molecular Properties

Compound Name2-butyl-3-undecyloxirane
PubChem CID88518775
Molecular FormulaC17H34O
Molecular Weight254.46 g/mol
Exact Mass254.26
IUPAC Name2-butyl-3-undecyloxirane
SMILESCCCCCCCCCCCC1OC1CCCC
InChIInChI=1S/C17H34O/c1-3-5-7-8-9-10-11-12-13-15-17-16(18-17)14-6-4-2/h16-17H,3-15H2,1-2H3
InChIKeyZWIQMQSITAYIAE-UHFFFAOYSA-N
XLogP5.86
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500254.46
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-2,3-dioctyloxirane
CID 71399050
(2S,3R)-2-nonyl-3-octyloxirane
CID 169439821
2-hexyl-3-pentadecyloxirane
CID 21447526
2-heptyl-3-octyloxirane
CID 57269313
2-ethyl-3-henicosyloxirane
CID 20501424
(2R,3S)-2-butyl-3-propyloxirane
CID 13394975
4-[(2S,3R)-3-decyloxiran-2-yl]butan-1-ol
CID 170849392
9-(3-heptyloxiran-2-yl)nonan-1-ol
CID 102117929
(2R,3R)-2-(iodomethyl)-3-undecyloxirane
CID 10980657
[(2S,3S)-3-heptyloxiran-2-yl]methanol
CID 11019334
4-hexyl-2-methyl-5-octyl-1,3-dioxolane
CID 565977
(2S,3R)-2-(bromomethyl)-3-pentyloxirane
CID 102212673

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-undecyloxirane?
The IUPAC name of 2-butyl-3-undecyloxirane (CID 88518775) is 2-butyl-3-undecyloxirane.
What is the SMILES notation for 2-butyl-3-undecyloxirane?
The canonical SMILES for 2-butyl-3-undecyloxirane is CCCCCCCCCCCC1OC1CCCC.
What is the InChIKey of 2-butyl-3-undecyloxirane?
The InChIKey is ZWIQMQSITAYIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O/c1-3-5-7-8-9-10-11-12-13-15-17-16(18-17)14-6-4-2/h16-17H,3-15H2,1-2H3.
What are the key properties of 2-butyl-3-undecyloxirane?
2-butyl-3-undecyloxirane has a molecular weight of 254.46 g/mol, XLogP of 5.86, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-undecyloxirane is sourced from PubChem (CID 88518775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).