ethane;ethene;1-ethoxypropane;2-ethyloxirane;(2E,4E)-hexa-2,4-diene;methane;methoxyethane

C39H102O4 — CID 160627831

IUPACethane;ethene;1-ethoxypropane;2-ethyloxirane;(2E,4E)-hexa-2,4-diene;methane;methoxyethane
SMILESC.C.C.C.C/C=C/C=C/C.C=C.CC.CC.CC.CC.CC.CC.CCC1CO1.CCCOCC.CCOC.CCOC
InChIInChI=1S/C6H10.C5H12O.C4H8O.2C3H8O.6C2H6.C2H4.4CH4/c2*1-3-5-6-4-2;1-2-4-3-5-4;2*1-3-4-2;7*1-2;;;;/h3-6H,1-2H3;3-5H2,1-2H3;4H,2-3H2,1H3;2*3H2,1-2H3;6*1-2H3;1-2H2;4*1H4/b5-3+,6-4+;;;;;;;;;;;;;;;
InChIKeyRHNOIJCHFUIUQL-FVYLVEJPSA-N
MW635.24 g/mol
LogP15.18
Rot. Bonds7

About ethane;ethene;1-ethoxypropane;2-ethyloxirane;(2E,4E)-hexa-2,4-diene;methane;methoxyethane

ethane;ethene;1-ethoxypropane;2-ethyloxirane;(2E,4E)-hexa-2,4-diene;methane;methoxyethane (PubChem CID 160627831) has the molecular formula C39H102O4 and a molecular weight of 635.24 g/mol. Its IUPAC name is ethane;ethene;1-ethoxypropane;2-ethyloxirane;(2E,4E)-hexa-2,4-diene;methane;methoxyethane.

Molecular Properties

Compound Nameethane;ethene;1-ethoxypropane;2-ethyloxirane;(2E,4E)-hexa-2,4-diene;methane;methoxyethane
PubChem CID160627831
Molecular FormulaC39H102O4
Molecular Weight635.24 g/mol
Exact Mass634.78
IUPAC Nameethane;ethene;1-ethoxypropane;2-ethyloxirane;(2E,4E)-hexa-2,4-diene;methane;methoxyethane
SMILESC.C.C.C.C/C=C/C=C/C.C=C.CC.CC.CC.CC.CC.CC.CCC1CO1.CCCOCC.CCOC.CCOC
InChIInChI=1S/C6H10.C5H12O.C4H8O.2C3H8O.6C2H6.C2H4.4CH4/c2*1-3-5-6-4-2;1-2-4-3-5-4;2*1-3-4-2;7*1-2;;;;/h3-6H,1-2H3;3-5H2,1-2H3;4H,2-3H2,1H3;2*3H2,1-2H3;6*1-2H3;1-2H2;4*1H4/b5-3+,6-4+;;;;;;;;;;;;;;;
InChIKeyRHNOIJCHFUIUQL-FVYLVEJPSA-N
XLogP15.18
TPSA40.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.24
LogP ≤ 515.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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;1-ethoxypropane;2-ethyloxirane;(2E,4E)-hexa-2,4-diene;methane;methoxyethane?
The IUPAC name of ethane;ethene;1-ethoxypropane;2-ethyloxirane;(2E,4E)-hexa-2,4-diene;methane;methoxyethane (CID 160627831) is ethane;ethene;1-ethoxypropane;2-ethyloxirane;(2E,4E)-hexa-2,4-diene;methane;methoxyethane.
What is the SMILES notation for ethane;ethene;1-ethoxypropane;2-ethyloxirane;(2E,4E)-hexa-2,4-diene;methane;methoxyethane?
The canonical SMILES for ethane;ethene;1-ethoxypropane;2-ethyloxirane;(2E,4E)-hexa-2,4-diene;methane;methoxyethane is C.C.C.C.C/C=C/C=C/C.C=C.CC.CC.CC.CC.CC.CC.CCC1CO1.CCCOCC.CCOC.CCOC.
What is the InChIKey of ethane;ethene;1-ethoxypropane;2-ethyloxirane;(2E,4E)-hexa-2,4-diene;methane;methoxyethane?
The InChIKey is RHNOIJCHFUIUQL-FVYLVEJPSA-N. The full InChI is InChI=1S/C6H10.C5H12O.C4H8O.2C3H8O.6C2H6.C2H4.4CH4/c2*1-3-5-6-4-2;1-2-4-3-5-4;2*1-3-4-2;7*1-2;;;;/h3-6H,1-2H3;3-5H2,1-2H3;4H,2-3H2,1H3;2*3H2,1-2H3;6*1-2H3;1-2H2;4*1H4/b5-3+,6-4+;;;;;;;;;;;;;;;.
What are the key properties of ethane;ethene;1-ethoxypropane;2-ethyloxirane;(2E,4E)-hexa-2,4-diene;methane;methoxyethane?
ethane;ethene;1-ethoxypropane;2-ethyloxirane;(2E,4E)-hexa-2,4-diene;methane;methoxyethane has a molecular weight of 635.24 g/mol, XLogP of 15.18, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethene;1-ethoxypropane;2-ethyloxirane;(2E,4E)-hexa-2,4-diene;methane;methoxyethane is sourced from PubChem (CID 160627831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).