(3S)-2-hexyl-3-methyloxirane

C9H18O — CID 22212703

IUPAC(3S)-2-hexyl-3-methyloxirane
SMILESCCCCCCC1O[C@H]1C
InChIInChI=1S/C9H18O/c1-3-4-5-6-7-9-8(2)10-9/h8-9H,3-7H2,1-2H3/t8-,9?/m0/s1
InChIKeyIKYJCWFNSKISSG-IENPIDJESA-N
MW142.24 g/mol
LogP2.74
Rot. Bonds5

About (3S)-2-hexyl-3-methyloxirane

(3S)-2-hexyl-3-methyloxirane (PubChem CID 22212703) has the molecular formula C9H18O and a molecular weight of 142.24 g/mol. Its IUPAC name is (3S)-2-hexyl-3-methyloxirane.

Molecular Properties

Compound Name(3S)-2-hexyl-3-methyloxirane
PubChem CID22212703
Molecular FormulaC9H18O
Molecular Weight142.24 g/mol
Exact Mass142.14
IUPAC Name(3S)-2-hexyl-3-methyloxirane
SMILESCCCCCCC1O[C@H]1C
InChIInChI=1S/C9H18O/c1-3-4-5-6-7-9-8(2)10-9/h8-9H,3-7H2,1-2H3/t8-,9?/m0/s1
InChIKeyIKYJCWFNSKISSG-IENPIDJESA-N
XLogP2.74
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.24
LogP ≤ 52.74
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

(3S)-2-heptyl-3-methyloxirane
CID 22212077
(2S,3R)-2-methyl-3-nonyloxirane
CID 71399054
2-(5-ethylicosyl)-3-methyloxirane
CID 123198563
(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
4-hexyl-2-methyl-5-octyl-1,3-dioxolane
CID 565977
2-butyl-3-undecyloxirane
CID 88518775
(2S,3S)-2-methyl-3-propyloxirane
CID 22844896
(4S,5R)-2-hexyl-4,5-dimethyl-1,3-dioxolane
CID 76963947
(4S,5S)-2-hexyl-4,5-dimethyl-1,3-dioxolane
CID 76963946

Frequently Asked Questions

What is the IUPAC name of (3S)-2-hexyl-3-methyloxirane?
The IUPAC name of (3S)-2-hexyl-3-methyloxirane (CID 22212703) is (3S)-2-hexyl-3-methyloxirane.
What is the SMILES notation for (3S)-2-hexyl-3-methyloxirane?
The canonical SMILES for (3S)-2-hexyl-3-methyloxirane is CCCCCCC1O[C@H]1C.
What is the InChIKey of (3S)-2-hexyl-3-methyloxirane?
The InChIKey is IKYJCWFNSKISSG-IENPIDJESA-N. The full InChI is InChI=1S/C9H18O/c1-3-4-5-6-7-9-8(2)10-9/h8-9H,3-7H2,1-2H3/t8-,9?/m0/s1.
What are the key properties of (3S)-2-hexyl-3-methyloxirane?
(3S)-2-hexyl-3-methyloxirane has a molecular weight of 142.24 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-hexyl-3-methyloxirane is sourced from PubChem (CID 22212703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).