1-(3-butoxypropoxy)butane;propane-1,2-diol

C14H32O4 — CID 87596955

IUPAC1-(3-butoxypropoxy)butane;propane-1,2-diol
SMILESCC(O)CO.CCCCOCCCOCCCC
InChIInChI=1S/C11H24O2.C3H8O2/c1-3-5-8-12-10-7-11-13-9-6-4-2;1-3(5)2-4/h3-11H2,1-2H3;3-5H,2H2,1H3
InChIKeyMMNLQFJFNRTWLP-UHFFFAOYSA-N
MW264.41 g/mol
LogP2.37
Rot. Bonds11

About 1-(3-butoxypropoxy)butane;propane-1,2-diol

1-(3-butoxypropoxy)butane;propane-1,2-diol (PubChem CID 87596955) has the molecular formula C14H32O4 and a molecular weight of 264.41 g/mol. Its IUPAC name is 1-(3-butoxypropoxy)butane;propane-1,2-diol.

Molecular Properties

Compound Name1-(3-butoxypropoxy)butane;propane-1,2-diol
PubChem CID87596955
Molecular FormulaC14H32O4
Molecular Weight264.41 g/mol
Exact Mass264.23
IUPAC Name1-(3-butoxypropoxy)butane;propane-1,2-diol
SMILESCC(O)CO.CCCCOCCCOCCCC
InChIInChI=1S/C11H24O2.C3H8O2/c1-3-5-8-12-10-7-11-13-9-6-4-2;1-3(5)2-4/h3-11H2,1-2H3;3-5H,2H2,1H3
InChIKeyMMNLQFJFNRTWLP-UHFFFAOYSA-N
XLogP2.37
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 88608244
1-butoxybutane;propane-1,1-diol
CID 87222669
2-[2-(2-butoxyethoxy)ethoxy]ethanol;2-[2-(2-hydroxyethoxy)ethoxy]ethanol;propane-1,2,3-triol
CID 159075301
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Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropoxy)butane;propane-1,2-diol?
The IUPAC name of 1-(3-butoxypropoxy)butane;propane-1,2-diol (CID 87596955) is 1-(3-butoxypropoxy)butane;propane-1,2-diol.
What is the SMILES notation for 1-(3-butoxypropoxy)butane;propane-1,2-diol?
The canonical SMILES for 1-(3-butoxypropoxy)butane;propane-1,2-diol is CC(O)CO.CCCCOCCCOCCCC.
What is the InChIKey of 1-(3-butoxypropoxy)butane;propane-1,2-diol?
The InChIKey is MMNLQFJFNRTWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24O2.C3H8O2/c1-3-5-8-12-10-7-11-13-9-6-4-2;1-3(5)2-4/h3-11H2,1-2H3;3-5H,2H2,1H3.
What are the key properties of 1-(3-butoxypropoxy)butane;propane-1,2-diol?
1-(3-butoxypropoxy)butane;propane-1,2-diol has a molecular weight of 264.41 g/mol, XLogP of 2.37, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropoxy)butane;propane-1,2-diol is sourced from PubChem (CID 87596955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).