butane;pentane;1-propoxybutane;1-(2-propoxyethoxy)butane

C25H58O3 — CID 167680049

IUPACbutane;pentane;1-propoxybutane;1-(2-propoxyethoxy)butane
SMILESCCCC.CCCCC.CCCCOCCC.CCCCOCCOCCC
InChIInChI=1S/C9H20O2.C7H16O.C5H12.C4H10/c1-3-5-7-11-9-8-10-6-4-2;1-3-5-7-8-6-4-2;1-3-5-4-2;1-3-4-2/h3-9H2,1-2H3;3-7H2,1-2H3;3-5H2,1-2H3;3-4H2,1-2H3
InChIKeyVJZCDARVIOSKKZ-UHFFFAOYSA-N
MW406.74 g/mol
LogP8.45
Rot. Bonds16

About butane;pentane;1-propoxybutane;1-(2-propoxyethoxy)butane

butane;pentane;1-propoxybutane;1-(2-propoxyethoxy)butane (PubChem CID 167680049) has the molecular formula C25H58O3 and a molecular weight of 406.74 g/mol. Its IUPAC name is butane;pentane;1-propoxybutane;1-(2-propoxyethoxy)butane.

Molecular Properties

Compound Namebutane;pentane;1-propoxybutane;1-(2-propoxyethoxy)butane
PubChem CID167680049
Molecular FormulaC25H58O3
Molecular Weight406.74 g/mol
Exact Mass406.44
IUPAC Namebutane;pentane;1-propoxybutane;1-(2-propoxyethoxy)butane
SMILESCCCC.CCCCC.CCCCOCCC.CCCCOCCOCCC
InChIInChI=1S/C9H20O2.C7H16O.C5H12.C4H10/c1-3-5-7-11-9-8-10-6-4-2;1-3-5-7-8-6-4-2;1-3-5-4-2;1-3-4-2/h3-9H2,1-2H3;3-7H2,1-2H3;3-5H2,1-2H3;3-4H2,1-2H3
InChIKeyVJZCDARVIOSKKZ-UHFFFAOYSA-N
XLogP8.45
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.74
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;1-(2-propoxyethoxy)butane
CID 164535746
azane;1-propoxybutane
CID 87292575
methane;1-propoxybutane
CID 162202436
pentane;1-propoxypentane
CID 174500651
1-[2-(2-butoxyethylperoxy)ethoxy]butane
CID 19809275
1,10-bis(2-butoxyethoxy)decane
CID 90257337
2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethanol;1-propoxybutane
CID 175100397
2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanol;1-propoxybutane
CID 175351747
1-propoxy-3-(3-propoxypropoxy)propane
CID 90943526
aluminum;1-butoxybutane;hydride
CID 174684135
1-butoxybutane;methoxymethane
CID 18401298
2-butoxyethoxy-dimethyl-(2-propoxyethoxy)silane
CID 91522026

Frequently Asked Questions

What is the IUPAC name of butane;pentane;1-propoxybutane;1-(2-propoxyethoxy)butane?
The IUPAC name of butane;pentane;1-propoxybutane;1-(2-propoxyethoxy)butane (CID 167680049) is butane;pentane;1-propoxybutane;1-(2-propoxyethoxy)butane.
What is the SMILES notation for butane;pentane;1-propoxybutane;1-(2-propoxyethoxy)butane?
The canonical SMILES for butane;pentane;1-propoxybutane;1-(2-propoxyethoxy)butane is CCCC.CCCCC.CCCCOCCC.CCCCOCCOCCC.
What is the InChIKey of butane;pentane;1-propoxybutane;1-(2-propoxyethoxy)butane?
The InChIKey is VJZCDARVIOSKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O2.C7H16O.C5H12.C4H10/c1-3-5-7-11-9-8-10-6-4-2;1-3-5-7-8-6-4-2;1-3-5-4-2;1-3-4-2/h3-9H2,1-2H3;3-7H2,1-2H3;3-5H2,1-2H3;3-4H2,1-2H3.
What are the key properties of butane;pentane;1-propoxybutane;1-(2-propoxyethoxy)butane?
butane;pentane;1-propoxybutane;1-(2-propoxyethoxy)butane has a molecular weight of 406.74 g/mol, XLogP of 8.45, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane;pentane;1-propoxybutane;1-(2-propoxyethoxy)butane is sourced from PubChem (CID 167680049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).