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

C39H96O4 — CID 161144703

IUPACbutane;ethane;ethene;1-ethoxypropane;2-ethyloxirane;(2E,4E)-hexa-2,4-diene;methoxyethane
SMILESC/C=C/C=C/C.C=C.CC.CC.CC.CC.CC.CC.CCC1CO1.CCCC.CCCOCC.CCOC.CCOC
InChIInChI=1S/C6H10.C5H12O.C4H8O.C4H10.2C3H8O.6C2H6.C2H4/c2*1-3-5-6-4-2;1-2-4-3-5-4;3*1-3-4-2;7*1-2/h3-6H,1-2H3;3-5H2,1-2H3;4H,2-3H2,1H3;3-4H2,1-2H3;2*3H2,1-2H3;6*1-2H3;1-2H2/b5-3+,6-4+;;;;;;;;;;;;
InChIKeyUNWYFQMSGPWBKE-PKCKVWIRSA-N
MW629.19 g/mol
LogP14.44
Rot. Bonds8

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

butane;ethane;ethene;1-ethoxypropane;2-ethyloxirane;(2E,4E)-hexa-2,4-diene;methoxyethane (PubChem CID 161144703) has the molecular formula C39H96O4 and a molecular weight of 629.19 g/mol. Its IUPAC name is butane;ethane;ethene;1-ethoxypropane;2-ethyloxirane;(2E,4E)-hexa-2,4-diene;methoxyethane.

Molecular Properties

Compound Namebutane;ethane;ethene;1-ethoxypropane;2-ethyloxirane;(2E,4E)-hexa-2,4-diene;methoxyethane
PubChem CID161144703
Molecular FormulaC39H96O4
Molecular Weight629.19 g/mol
Exact Mass628.73
IUPAC Namebutane;ethane;ethene;1-ethoxypropane;2-ethyloxirane;(2E,4E)-hexa-2,4-diene;methoxyethane
SMILESC/C=C/C=C/C.C=C.CC.CC.CC.CC.CC.CC.CCC1CO1.CCCC.CCCOCC.CCOC.CCOC
InChIInChI=1S/C6H10.C5H12O.C4H8O.C4H10.2C3H8O.6C2H6.C2H4/c2*1-3-5-6-4-2;1-2-4-3-5-4;3*1-3-4-2;7*1-2/h3-6H,1-2H3;3-5H2,1-2H3;4H,2-3H2,1H3;3-4H2,1-2H3;2*3H2,1-2H3;6*1-2H3;1-2H2/b5-3+,6-4+;;;;;;;;;;;;
InChIKeyUNWYFQMSGPWBKE-PKCKVWIRSA-N
XLogP14.44
TPSA40.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.19
LogP ≤ 514.44
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 butane;ethane;ethene;1-ethoxypropane;2-ethyloxirane;(2E,4E)-hexa-2,4-diene;methoxyethane?
The IUPAC name of butane;ethane;ethene;1-ethoxypropane;2-ethyloxirane;(2E,4E)-hexa-2,4-diene;methoxyethane (CID 161144703) is butane;ethane;ethene;1-ethoxypropane;2-ethyloxirane;(2E,4E)-hexa-2,4-diene;methoxyethane.
What is the SMILES notation for butane;ethane;ethene;1-ethoxypropane;2-ethyloxirane;(2E,4E)-hexa-2,4-diene;methoxyethane?
The canonical SMILES for butane;ethane;ethene;1-ethoxypropane;2-ethyloxirane;(2E,4E)-hexa-2,4-diene;methoxyethane is C/C=C/C=C/C.C=C.CC.CC.CC.CC.CC.CC.CCC1CO1.CCCC.CCCOCC.CCOC.CCOC.
What is the InChIKey of butane;ethane;ethene;1-ethoxypropane;2-ethyloxirane;(2E,4E)-hexa-2,4-diene;methoxyethane?
The InChIKey is UNWYFQMSGPWBKE-PKCKVWIRSA-N. The full InChI is InChI=1S/C6H10.C5H12O.C4H8O.C4H10.2C3H8O.6C2H6.C2H4/c2*1-3-5-6-4-2;1-2-4-3-5-4;3*1-3-4-2;7*1-2/h3-6H,1-2H3;3-5H2,1-2H3;4H,2-3H2,1H3;3-4H2,1-2H3;2*3H2,1-2H3;6*1-2H3;1-2H2/b5-3+,6-4+;;;;;;;;;;;;.
What are the key properties of butane;ethane;ethene;1-ethoxypropane;2-ethyloxirane;(2E,4E)-hexa-2,4-diene;methoxyethane?
butane;ethane;ethene;1-ethoxypropane;2-ethyloxirane;(2E,4E)-hexa-2,4-diene;methoxyethane has a molecular weight of 629.19 g/mol, XLogP of 14.44, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane;ethane;ethene;1-ethoxypropane;2-ethyloxirane;(2E,4E)-hexa-2,4-diene;methoxyethane is sourced from PubChem (CID 161144703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).