1-butoxybutane;propane-1,1-diol

C11H26O3 — CID 87222669

IUPAC1-butoxybutane;propane-1,1-diol
SMILESCCC(O)O.CCCCOCCCC
InChIInChI=1S/C8H18O.C3H8O2/c1-3-5-7-9-8-6-4-2;1-2-3(4)5/h3-8H2,1-2H3;3-5H,2H2,1H3
InChIKeyQHCKKKZEIPBKHI-UHFFFAOYSA-N
MW206.33 g/mol
LogP2.31
Rot. Bonds7

About 1-butoxybutane;propane-1,1-diol

1-butoxybutane;propane-1,1-diol (PubChem CID 87222669) has the molecular formula C11H26O3 and a molecular weight of 206.33 g/mol. Its IUPAC name is 1-butoxybutane;propane-1,1-diol.

Molecular Properties

Compound Name1-butoxybutane;propane-1,1-diol
PubChem CID87222669
Molecular FormulaC11H26O3
Molecular Weight206.33 g/mol
Exact Mass206.19
IUPAC Name1-butoxybutane;propane-1,1-diol
SMILESCCC(O)O.CCCCOCCCC
InChIInChI=1S/C8H18O.C3H8O2/c1-3-5-7-9-8-6-4-2;1-2-3(4)5/h3-8H2,1-2H3;3-5H,2H2,1H3
InChIKeyQHCKKKZEIPBKHI-UHFFFAOYSA-N
XLogP2.31
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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(2R)-1-butoxybutan-2-ol
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1-(3-butoxypropoxy)butane;propane-1,2-diol
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CID 92518845
aluminum;1-butoxybutane;hydride
CID 174684135
1-butoxybutane;methoxymethane
CID 18401298
1-amino-3-butoxypropan-1-ol
CID 57047625
1-[bis(butoxymethyl)amino]propan-1-ol
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Frequently Asked Questions

What is the IUPAC name of 1-butoxybutane;propane-1,1-diol?
The IUPAC name of 1-butoxybutane;propane-1,1-diol (CID 87222669) is 1-butoxybutane;propane-1,1-diol.
What is the SMILES notation for 1-butoxybutane;propane-1,1-diol?
The canonical SMILES for 1-butoxybutane;propane-1,1-diol is CCC(O)O.CCCCOCCCC.
What is the InChIKey of 1-butoxybutane;propane-1,1-diol?
The InChIKey is QHCKKKZEIPBKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O.C3H8O2/c1-3-5-7-9-8-6-4-2;1-2-3(4)5/h3-8H2,1-2H3;3-5H,2H2,1H3.
What are the key properties of 1-butoxybutane;propane-1,1-diol?
1-butoxybutane;propane-1,1-diol has a molecular weight of 206.33 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxybutane;propane-1,1-diol is sourced from PubChem (CID 87222669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).