ethane;2-ethyloxirane;hexane

C12H28O — CID 91113410

IUPACethane;2-ethyloxirane;hexane
SMILESCC.CCC1CO1.CCCCCC
InChIInChI=1S/C6H14.C4H8O.C2H6/c1-3-5-6-4-2;1-2-4-3-5-4;1-2/h3-6H2,1-2H3;4H,2-3H2,1H3;1-2H3
InChIKeyORPHHNJBNJGFPC-UHFFFAOYSA-N
MW188.35 g/mol
LogP4.41
Rot. Bonds4

About ethane;2-ethyloxirane;hexane

ethane;2-ethyloxirane;hexane (PubChem CID 91113410) has the molecular formula C12H28O and a molecular weight of 188.35 g/mol. Its IUPAC name is ethane;2-ethyloxirane;hexane.

Molecular Properties

Compound Nameethane;2-ethyloxirane;hexane
PubChem CID91113410
Molecular FormulaC12H28O
Molecular Weight188.35 g/mol
Exact Mass188.21
IUPAC Nameethane;2-ethyloxirane;hexane
SMILESCC.CCC1CO1.CCCCCC
InChIInChI=1S/C6H14.C4H8O.C2H6/c1-3-5-6-4-2;1-2-4-3-5-4;1-2/h3-6H2,1-2H3;4H,2-3H2,1H3;1-2H3
InChIKeyORPHHNJBNJGFPC-UHFFFAOYSA-N
XLogP4.41
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.35
LogP ≤ 54.41
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

tetrakis(2-ethyloxirane);methane
CID 162010408
(2R)-2-pentyloxirane
CID 11147691
dimethylsilane;2-ethyloxirane
CID 175208147
2-tetratetracontyloxirane
CID 102093754
(2R)-2-octadecyloxirane
CID 98043533
2-tetradecyloxirane
CID 23741
2-hexadecyloxirane;2-hexyloxirane
CID 161227178
(2S)-2-pentadecyloxirane
CID 10706151
2-hexatetracontyloxirane
CID 102093756
2-hexadecyloxirane;tetradecane
CID 174899291
ethane-1,2-diol;2-ethyloxirane
CID 23290341
bis(2-butyloxirane);bis(2-ethyloxirane);bis(2-methyloxirane);oxirane;bis(2-pentyloxirane);bis(2-propyloxirane)
CID 157353919

Frequently Asked Questions

What is the IUPAC name of ethane;2-ethyloxirane;hexane?
The IUPAC name of ethane;2-ethyloxirane;hexane (CID 91113410) is ethane;2-ethyloxirane;hexane.
What is the SMILES notation for ethane;2-ethyloxirane;hexane?
The canonical SMILES for ethane;2-ethyloxirane;hexane is CC.CCC1CO1.CCCCCC.
What is the InChIKey of ethane;2-ethyloxirane;hexane?
The InChIKey is ORPHHNJBNJGFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14.C4H8O.C2H6/c1-3-5-6-4-2;1-2-4-3-5-4;1-2/h3-6H2,1-2H3;4H,2-3H2,1H3;1-2H3.
What are the key properties of ethane;2-ethyloxirane;hexane?
ethane;2-ethyloxirane;hexane has a molecular weight of 188.35 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-ethyloxirane;hexane is sourced from PubChem (CID 91113410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).