1-butoxybutane;1-butoxyhexane;ethane;ethene;methane

C40H104O2 — CID 162134079

IUPAC1-butoxybutane;1-butoxyhexane;ethane;ethene;methane
SMILESC.C.C.C.C.C.C=C.C=C.C=C.C=C.CC.CC.CC.CC.CCCCCCOCCCC.CCCCOCCCC
InChIInChI=1S/C10H22O.C8H18O.4C2H6.4C2H4.6CH4/c1-3-5-7-8-10-11-9-6-4-2;1-3-5-7-9-8-6-4-2;8*1-2;;;;;;/h3-10H2,1-2H3;3-8H2,1-2H3;4*1-2H3;4*1-2H2;6*1H4
InChIKeyZJAQPEBJQDJLNE-UHFFFAOYSA-N
MW617.27 g/mol
LogP17.12
Rot. Bonds14

About 1-butoxybutane;1-butoxyhexane;ethane;ethene;methane

1-butoxybutane;1-butoxyhexane;ethane;ethene;methane (PubChem CID 162134079) has the molecular formula C40H104O2 and a molecular weight of 617.27 g/mol. Its IUPAC name is 1-butoxybutane;1-butoxyhexane;ethane;ethene;methane.

Molecular Properties

Compound Name1-butoxybutane;1-butoxyhexane;ethane;ethene;methane
PubChem CID162134079
Molecular FormulaC40H104O2
Molecular Weight617.27 g/mol
Exact Mass616.80
IUPAC Name1-butoxybutane;1-butoxyhexane;ethane;ethene;methane
SMILESC.C.C.C.C.C.C=C.C=C.C=C.C=C.CC.CC.CC.CC.CCCCCCOCCCC.CCCCOCCCC
InChIInChI=1S/C10H22O.C8H18O.4C2H6.4C2H4.6CH4/c1-3-5-7-8-10-11-9-6-4-2;1-3-5-7-9-8-6-4-2;8*1-2;;;;;;/h3-10H2,1-2H3;3-8H2,1-2H3;4*1-2H3;4*1-2H2;6*1H4
InChIKeyZJAQPEBJQDJLNE-UHFFFAOYSA-N
XLogP17.12
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.27
LogP ≤ 517.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 91693232
1-decoxydocosane
CID 87077677
1-dodecoxyhexadecane
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1-heptoxydocosane
CID 91692957
1-(6-pentadecoxyhexoxy)pentadecane
CID 139884766
1-heptacosoxyheptacosane
CID 57287180
1-(6-octadecoxyhexoxy)octadecane
CID 139884769
1-(7-tetradecoxyheptoxy)tetradecane
CID 139884729
1-hexacosoxyhexacosane
CID 56611156
1-(2-decoxyethoxy)decane
CID 14009354

Frequently Asked Questions

What is the IUPAC name of 1-butoxybutane;1-butoxyhexane;ethane;ethene;methane?
The IUPAC name of 1-butoxybutane;1-butoxyhexane;ethane;ethene;methane (CID 162134079) is 1-butoxybutane;1-butoxyhexane;ethane;ethene;methane.
What is the SMILES notation for 1-butoxybutane;1-butoxyhexane;ethane;ethene;methane?
The canonical SMILES for 1-butoxybutane;1-butoxyhexane;ethane;ethene;methane is C.C.C.C.C.C.C=C.C=C.C=C.C=C.CC.CC.CC.CC.CCCCCCOCCCC.CCCCOCCCC.
What is the InChIKey of 1-butoxybutane;1-butoxyhexane;ethane;ethene;methane?
The InChIKey is ZJAQPEBJQDJLNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O.C8H18O.4C2H6.4C2H4.6CH4/c1-3-5-7-8-10-11-9-6-4-2;1-3-5-7-9-8-6-4-2;8*1-2;;;;;;/h3-10H2,1-2H3;3-8H2,1-2H3;4*1-2H3;4*1-2H2;6*1H4.
What are the key properties of 1-butoxybutane;1-butoxyhexane;ethane;ethene;methane?
1-butoxybutane;1-butoxyhexane;ethane;ethene;methane has a molecular weight of 617.27 g/mol, XLogP of 17.12, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxybutane;1-butoxyhexane;ethane;ethene;methane is sourced from PubChem (CID 162134079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).