1-butoxybutane;oxane

C18H38O3 — CID 22595543

IUPAC1-butoxybutane;oxane
SMILESC1CCOCC1.C1CCOCC1.CCCCOCCCC
InChIInChI=1S/C8H18O.2C5H10O/c1-3-5-7-9-8-6-4-2;2*1-2-4-6-5-3-1/h3-8H2,1-2H3;2*1-5H2
InChIKeyRSZHPJOSIHOUEG-UHFFFAOYSA-N
MW302.50 g/mol
LogP4.98
Rot. Bonds6

About 1-butoxybutane;oxane

1-butoxybutane;oxane (PubChem CID 22595543) has the molecular formula C18H38O3 and a molecular weight of 302.50 g/mol. Its IUPAC name is 1-butoxybutane;oxane.

Molecular Properties

Compound Name1-butoxybutane;oxane
PubChem CID22595543
Molecular FormulaC18H38O3
Molecular Weight302.50 g/mol
Exact Mass302.28
IUPAC Name1-butoxybutane;oxane
SMILESC1CCOCC1.C1CCOCC1.CCCCOCCCC
InChIInChI=1S/C8H18O.2C5H10O/c1-3-5-7-9-8-6-4-2;2*1-2-4-6-5-3-1/h3-8H2,1-2H3;2*1-5H2
InChIKeyRSZHPJOSIHOUEG-UHFFFAOYSA-N
XLogP4.98
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.50
LogP ≤ 54.98
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

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CID 174356603
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ethoxyethane;heptane;oxolane
CID 86588588
1-methoxypentane;oxolane
CID 160798368
1-butoxybutane;cyclohexane;trifluoroborane
CID 174963803
1-butoxypentane;niobium
CID 175363169
1-butoxybutane;1-octadecoxyoctadecane
CID 174669460
1,10-bis(2-butoxyethoxy)decane
CID 90257337
1-butoxydotriacontane
CID 91693232
sodium;butyl sulfate;oxacyclododecane
CID 23670051
1-butoxybutane;2-methyloxirane;oxirane
CID 129186869
dichloromethane;hexane;oxolane
CID 19387301

Frequently Asked Questions

What is the IUPAC name of 1-butoxybutane;oxane?
The IUPAC name of 1-butoxybutane;oxane (CID 22595543) is 1-butoxybutane;oxane.
What is the SMILES notation for 1-butoxybutane;oxane?
The canonical SMILES for 1-butoxybutane;oxane is C1CCOCC1.C1CCOCC1.CCCCOCCCC.
What is the InChIKey of 1-butoxybutane;oxane?
The InChIKey is RSZHPJOSIHOUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O.2C5H10O/c1-3-5-7-9-8-6-4-2;2*1-2-4-6-5-3-1/h3-8H2,1-2H3;2*1-5H2.
What are the key properties of 1-butoxybutane;oxane?
1-butoxybutane;oxane has a molecular weight of 302.50 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxybutane;oxane is sourced from PubChem (CID 22595543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).