1-butoxybutane;3-methyl-3-[(2-methylpropan-2-yl)oxy]butan-1-ol

C17H38O3 — CID 87248503

IUPAC1-butoxybutane;3-methyl-3-[(2-methylpropan-2-yl)oxy]butan-1-ol
SMILESCC(C)(C)OC(C)(C)CCO.CCCCOCCCC
InChIInChI=1S/C9H20O2.C8H18O/c1-8(2,3)11-9(4,5)6-7-10;1-3-5-7-9-8-6-4-2/h10H,6-7H2,1-5H3;3-8H2,1-2H3
InChIKeyUSNCWMYUAQKNIG-UHFFFAOYSA-N
MW290.49 g/mol
LogP4.57
Rot. Bonds9

About 1-butoxybutane;3-methyl-3-[(2-methylpropan-2-yl)oxy]butan-1-ol

1-butoxybutane;3-methyl-3-[(2-methylpropan-2-yl)oxy]butan-1-ol (PubChem CID 87248503) has the molecular formula C17H38O3 and a molecular weight of 290.49 g/mol. Its IUPAC name is 1-butoxybutane;3-methyl-3-[(2-methylpropan-2-yl)oxy]butan-1-ol.

Molecular Properties

Compound Name1-butoxybutane;3-methyl-3-[(2-methylpropan-2-yl)oxy]butan-1-ol
PubChem CID87248503
Molecular FormulaC17H38O3
Molecular Weight290.49 g/mol
Exact Mass290.28
IUPAC Name1-butoxybutane;3-methyl-3-[(2-methylpropan-2-yl)oxy]butan-1-ol
SMILESCC(C)(C)OC(C)(C)CCO.CCCCOCCCC
InChIInChI=1S/C9H20O2.C8H18O/c1-8(2,3)11-9(4,5)6-7-10;1-3-5-7-9-8-6-4-2/h10H,6-7H2,1-5H3;3-8H2,1-2H3
InChIKeyUSNCWMYUAQKNIG-UHFFFAOYSA-N
XLogP4.57
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.49
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butoxybutane;3-methyl-3-[(2-methylpropan-2-yl)oxy]butan-1-ol?
The IUPAC name of 1-butoxybutane;3-methyl-3-[(2-methylpropan-2-yl)oxy]butan-1-ol (CID 87248503) is 1-butoxybutane;3-methyl-3-[(2-methylpropan-2-yl)oxy]butan-1-ol.
What is the SMILES notation for 1-butoxybutane;3-methyl-3-[(2-methylpropan-2-yl)oxy]butan-1-ol?
The canonical SMILES for 1-butoxybutane;3-methyl-3-[(2-methylpropan-2-yl)oxy]butan-1-ol is CC(C)(C)OC(C)(C)CCO.CCCCOCCCC.
What is the InChIKey of 1-butoxybutane;3-methyl-3-[(2-methylpropan-2-yl)oxy]butan-1-ol?
The InChIKey is USNCWMYUAQKNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O2.C8H18O/c1-8(2,3)11-9(4,5)6-7-10;1-3-5-7-9-8-6-4-2/h10H,6-7H2,1-5H3;3-8H2,1-2H3.
What are the key properties of 1-butoxybutane;3-methyl-3-[(2-methylpropan-2-yl)oxy]butan-1-ol?
1-butoxybutane;3-methyl-3-[(2-methylpropan-2-yl)oxy]butan-1-ol has a molecular weight of 290.49 g/mol, XLogP of 4.57, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxybutane;3-methyl-3-[(2-methylpropan-2-yl)oxy]butan-1-ol is sourced from PubChem (CID 87248503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).