ethane;ethene;ethoxyethane;(2E,4E)-hexa-2,4-diene;methane;methoxyethane;methoxymethane;2-methyloxirane

C55H146O8 — CID 161421632

IUPACethane;ethene;ethoxyethane;(2E,4E)-hexa-2,4-diene;methane;methoxyethane;methoxymethane;2-methyloxirane
SMILESC.C/C=C/C=C/C.C=C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC1CO1.CCOC.CCOC.CCOC.CCOC.CCOC.CCOCC.COC
InChIInChI=1S/C6H10.C4H10O.C3H6O.5C3H8O.C2H6O.11C2H6.C2H4.CH4/c1-3-5-6-4-2;1-3-5-4-2;1-3-2-4-3;5*1-3-4-2;1-3-2;12*1-2;/h3-6H,1-2H3;3-4H2,1-2H3;3H,2H2,1H3;5*3H2,1-2H3;1-2H3;11*1-2H3;1-2H2;1H4/b5-3+,6-4+;;;;;;;;;;;;;;;;;;;;;
InChIKeyVWUSBHGZJDQOQT-CHEMCJOZSA-N
MW935.76 g/mol
LogP19.84
Rot. Bonds8

About ethane;ethene;ethoxyethane;(2E,4E)-hexa-2,4-diene;methane;methoxyethane;methoxymethane;2-methyloxirane

ethane;ethene;ethoxyethane;(2E,4E)-hexa-2,4-diene;methane;methoxyethane;methoxymethane;2-methyloxirane (PubChem CID 161421632) has the molecular formula C55H146O8 and a molecular weight of 935.76 g/mol. Its IUPAC name is ethane;ethene;ethoxyethane;(2E,4E)-hexa-2,4-diene;methane;methoxyethane;methoxymethane;2-methyloxirane.

Molecular Properties

Compound Nameethane;ethene;ethoxyethane;(2E,4E)-hexa-2,4-diene;methane;methoxyethane;methoxymethane;2-methyloxirane
PubChem CID161421632
Molecular FormulaC55H146O8
Molecular Weight935.76 g/mol
Exact Mass935.10
IUPAC Nameethane;ethene;ethoxyethane;(2E,4E)-hexa-2,4-diene;methane;methoxyethane;methoxymethane;2-methyloxirane
SMILESC.C/C=C/C=C/C.C=C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC1CO1.CCOC.CCOC.CCOC.CCOC.CCOC.CCOCC.COC
InChIInChI=1S/C6H10.C4H10O.C3H6O.5C3H8O.C2H6O.11C2H6.C2H4.CH4/c1-3-5-6-4-2;1-3-5-4-2;1-3-2-4-3;5*1-3-4-2;1-3-2;12*1-2;/h3-6H,1-2H3;3-4H2,1-2H3;3H,2H2,1H3;5*3H2,1-2H3;1-2H3;11*1-2H3;1-2H2;1H4/b5-3+,6-4+;;;;;;;;;;;;;;;;;;;;;
InChIKeyVWUSBHGZJDQOQT-CHEMCJOZSA-N
XLogP19.84
TPSA77.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.76
LogP ≤ 519.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;ethene;ethoxyethane;(2E,4E)-hexa-2,4-diene;methane;methoxyethane;methoxymethane;2-methyloxirane?
The IUPAC name of ethane;ethene;ethoxyethane;(2E,4E)-hexa-2,4-diene;methane;methoxyethane;methoxymethane;2-methyloxirane (CID 161421632) is ethane;ethene;ethoxyethane;(2E,4E)-hexa-2,4-diene;methane;methoxyethane;methoxymethane;2-methyloxirane.
What is the SMILES notation for ethane;ethene;ethoxyethane;(2E,4E)-hexa-2,4-diene;methane;methoxyethane;methoxymethane;2-methyloxirane?
The canonical SMILES for ethane;ethene;ethoxyethane;(2E,4E)-hexa-2,4-diene;methane;methoxyethane;methoxymethane;2-methyloxirane is C.C/C=C/C=C/C.C=C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC1CO1.CCOC.CCOC.CCOC.CCOC.CCOC.CCOCC.COC.
What is the InChIKey of ethane;ethene;ethoxyethane;(2E,4E)-hexa-2,4-diene;methane;methoxyethane;methoxymethane;2-methyloxirane?
The InChIKey is VWUSBHGZJDQOQT-CHEMCJOZSA-N. The full InChI is InChI=1S/C6H10.C4H10O.C3H6O.5C3H8O.C2H6O.11C2H6.C2H4.CH4/c1-3-5-6-4-2;1-3-5-4-2;1-3-2-4-3;5*1-3-4-2;1-3-2;12*1-2;/h3-6H,1-2H3;3-4H2,1-2H3;3H,2H2,1H3;5*3H2,1-2H3;1-2H3;11*1-2H3;1-2H2;1H4/b5-3+,6-4+;;;;;;;;;;;;;;;;;;;;;.
What are the key properties of ethane;ethene;ethoxyethane;(2E,4E)-hexa-2,4-diene;methane;methoxyethane;methoxymethane;2-methyloxirane?
ethane;ethene;ethoxyethane;(2E,4E)-hexa-2,4-diene;methane;methoxyethane;methoxymethane;2-methyloxirane has a molecular weight of 935.76 g/mol, XLogP of 19.84, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethene;ethoxyethane;(2E,4E)-hexa-2,4-diene;methane;methoxyethane;methoxymethane;2-methyloxirane is sourced from PubChem (CID 161421632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).