2-octyl-3-propan-2-yloxirane

C13H26O — CID 123177081

IUPAC2-octyl-3-propan-2-yloxirane
SMILESCCCCCCCCC1OC1C(C)C
InChIInChI=1S/C13H26O/c1-4-5-6-7-8-9-10-12-13(14-12)11(2)3/h11-13H,4-10H2,1-3H3
InChIKeyMMELAPHVAFYVBO-UHFFFAOYSA-N
MW198.35 g/mol
LogP4.16
Rot. Bonds8

About 2-octyl-3-propan-2-yloxirane

2-octyl-3-propan-2-yloxirane (PubChem CID 123177081) has the molecular formula C13H26O and a molecular weight of 198.35 g/mol. Its IUPAC name is 2-octyl-3-propan-2-yloxirane.

Molecular Properties

Compound Name2-octyl-3-propan-2-yloxirane
PubChem CID123177081
Molecular FormulaC13H26O
Molecular Weight198.35 g/mol
Exact Mass198.20
IUPAC Name2-octyl-3-propan-2-yloxirane
SMILESCCCCCCCCC1OC1C(C)C
InChIInChI=1S/C13H26O/c1-4-5-6-7-8-9-10-12-13(14-12)11(2)3/h11-13H,4-10H2,1-3H3
InChIKeyMMELAPHVAFYVBO-UHFFFAOYSA-N
XLogP4.16
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.35
LogP ≤ 54.16
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

2-[heptoxy-(3-hexyloxiran-2-yl)methyl]-3-hexyloxirane
CID 58741730
1-(3-hexyloxiran-2-yl)hexan-1-ol
CID 123301383
(2S,3R)-2-nonyl-3-octyloxirane
CID 169439821
(2S,3S)-2,3-dioctyloxirane
CID 71399050
2-hexyl-3-pentadecyloxirane
CID 21447526
2-heptyl-3-octyloxirane
CID 57269313
2-butyl-3-undecyloxirane
CID 88518775
(2R,3S)-2-decyl-3-(4-methylpentyl)oxirane
CID 87998146
(3S)-2-hexyl-3-methyloxirane
CID 22212703
(3S)-2-heptyl-3-methyloxirane
CID 22212077
(2S,3R)-2-methyl-3-nonyloxirane
CID 71399054
2-ethyl-3-propan-2-yloxirane
CID 22934413

Frequently Asked Questions

What is the IUPAC name of 2-octyl-3-propan-2-yloxirane?
The IUPAC name of 2-octyl-3-propan-2-yloxirane (CID 123177081) is 2-octyl-3-propan-2-yloxirane.
What is the SMILES notation for 2-octyl-3-propan-2-yloxirane?
The canonical SMILES for 2-octyl-3-propan-2-yloxirane is CCCCCCCCC1OC1C(C)C.
What is the InChIKey of 2-octyl-3-propan-2-yloxirane?
The InChIKey is MMELAPHVAFYVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O/c1-4-5-6-7-8-9-10-12-13(14-12)11(2)3/h11-13H,4-10H2,1-3H3.
What are the key properties of 2-octyl-3-propan-2-yloxirane?
2-octyl-3-propan-2-yloxirane has a molecular weight of 198.35 g/mol, XLogP of 4.16, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octyl-3-propan-2-yloxirane is sourced from PubChem (CID 123177081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).