1-butoxybutane;butyl acetate;ethane-1,2-diol;ethene

C18H40O5 — CID 173134193

IUPAC1-butoxybutane;butyl acetate;ethane-1,2-diol;ethene
SMILESC=C.CCCCOC(C)=O.CCCCOCCCC.OCCO
InChIInChI=1S/C8H18O.C6H12O2.C2H6O2.C2H4/c1-3-5-7-9-8-6-4-2;1-3-4-5-8-6(2)7;3-1-2-4;1-2/h3-8H2,1-2H3;3-5H2,1-2H3;3-4H,1-2H2;1-2H2
InChIKeyQZGMINFURGUHFK-UHFFFAOYSA-N
MW336.51 g/mol
LogP3.73
Rot. Bonds10

About 1-butoxybutane;butyl acetate;ethane-1,2-diol;ethene

1-butoxybutane;butyl acetate;ethane-1,2-diol;ethene (PubChem CID 173134193) has the molecular formula C18H40O5 and a molecular weight of 336.51 g/mol. Its IUPAC name is 1-butoxybutane;butyl acetate;ethane-1,2-diol;ethene.

Molecular Properties

Compound Name1-butoxybutane;butyl acetate;ethane-1,2-diol;ethene
PubChem CID173134193
Molecular FormulaC18H40O5
Molecular Weight336.51 g/mol
Exact Mass336.29
IUPAC Name1-butoxybutane;butyl acetate;ethane-1,2-diol;ethene
SMILESC=C.CCCCOC(C)=O.CCCCOCCCC.OCCO
InChIInChI=1S/C8H18O.C6H12O2.C2H6O2.C2H4/c1-3-5-7-9-8-6-4-2;1-3-4-5-8-6(2)7;3-1-2-4;1-2/h3-8H2,1-2H3;3-5H2,1-2H3;3-4H,1-2H2;1-2H2
InChIKeyQZGMINFURGUHFK-UHFFFAOYSA-N
XLogP3.73
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.51
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-(2-butoxyethoxy)ethanol;pentyl acetate
CID 159514789
2-[2-[2-[2-[2-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl acetate
CID 6428192
butane-1,4-diol;butyl acetate
CID 87703873
2-(2-butoxyethoxy)ethyl acetate;2-butoxyethyl acetate
CID 158130160
butyl acetate;ethoxyethane;2-(2-hydroxyethoxy)ethanol
CID 87066406
butyl acetate;ethane-1,2-diol;ethoxyethane;prop-1-ene
CID 173003684
2-butoxyethyl acetate;silver
CID 87311971
2-(2-butoxyethoxy)ethyl acetate;methane
CID 87739734
CID 159328585
CID 159328585
CID 159701402
CID 159701402
CID 87429945
CID 87429945
butyl acetate;2-ethoxyethanol
CID 87069038

Frequently Asked Questions

What is the IUPAC name of 1-butoxybutane;butyl acetate;ethane-1,2-diol;ethene?
The IUPAC name of 1-butoxybutane;butyl acetate;ethane-1,2-diol;ethene (CID 173134193) is 1-butoxybutane;butyl acetate;ethane-1,2-diol;ethene.
What is the SMILES notation for 1-butoxybutane;butyl acetate;ethane-1,2-diol;ethene?
The canonical SMILES for 1-butoxybutane;butyl acetate;ethane-1,2-diol;ethene is C=C.CCCCOC(C)=O.CCCCOCCCC.OCCO.
What is the InChIKey of 1-butoxybutane;butyl acetate;ethane-1,2-diol;ethene?
The InChIKey is QZGMINFURGUHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O.C6H12O2.C2H6O2.C2H4/c1-3-5-7-9-8-6-4-2;1-3-4-5-8-6(2)7;3-1-2-4;1-2/h3-8H2,1-2H3;3-5H2,1-2H3;3-4H,1-2H2;1-2H2.
What are the key properties of 1-butoxybutane;butyl acetate;ethane-1,2-diol;ethene?
1-butoxybutane;butyl acetate;ethane-1,2-diol;ethene has a molecular weight of 336.51 g/mol, XLogP of 3.73, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxybutane;butyl acetate;ethane-1,2-diol;ethene is sourced from PubChem (CID 173134193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).