butane-1,4-diol;1-methylpyrrolidine;oxolane

C13H29NO3 — CID 158208419

IUPACbutane-1,4-diol;1-methylpyrrolidine;oxolane
SMILESC1CCOC1.CN1CCCC1.OCCCCO
InChIInChI=1S/C5H11N.C4H10O2.C4H8O/c1-6-4-2-3-5-6;5-3-1-2-4-6;1-2-4-5-3-1/h2-5H2,1H3;5-6H,1-4H2;1-4H2
InChIKeyGBTRFUYARZJBIV-UHFFFAOYSA-N
MW247.38 g/mol
LogP1.26
Rot. Bonds3

About butane-1,4-diol;1-methylpyrrolidine;oxolane

butane-1,4-diol;1-methylpyrrolidine;oxolane (PubChem CID 158208419) has the molecular formula C13H29NO3 and a molecular weight of 247.38 g/mol. Its IUPAC name is butane-1,4-diol;1-methylpyrrolidine;oxolane.

Molecular Properties

Compound Namebutane-1,4-diol;1-methylpyrrolidine;oxolane
PubChem CID158208419
Molecular FormulaC13H29NO3
Molecular Weight247.38 g/mol
Exact Mass247.21
IUPAC Namebutane-1,4-diol;1-methylpyrrolidine;oxolane
SMILESC1CCOC1.CN1CCCC1.OCCCCO
InChIInChI=1S/C5H11N.C4H10O2.C4H8O/c1-6-4-2-3-5-6;5-3-1-2-4-6;1-2-4-5-3-1/h2-5H2,1H3;5-6H,1-4H2;1-4H2
InChIKeyGBTRFUYARZJBIV-UHFFFAOYSA-N
XLogP1.26
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 51.26
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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Frequently Asked Questions

What is the IUPAC name of butane-1,4-diol;1-methylpyrrolidine;oxolane?
The IUPAC name of butane-1,4-diol;1-methylpyrrolidine;oxolane (CID 158208419) is butane-1,4-diol;1-methylpyrrolidine;oxolane.
What is the SMILES notation for butane-1,4-diol;1-methylpyrrolidine;oxolane?
The canonical SMILES for butane-1,4-diol;1-methylpyrrolidine;oxolane is C1CCOC1.CN1CCCC1.OCCCCO.
What is the InChIKey of butane-1,4-diol;1-methylpyrrolidine;oxolane?
The InChIKey is GBTRFUYARZJBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11N.C4H10O2.C4H8O/c1-6-4-2-3-5-6;5-3-1-2-4-6;1-2-4-5-3-1/h2-5H2,1H3;5-6H,1-4H2;1-4H2.
What are the key properties of butane-1,4-diol;1-methylpyrrolidine;oxolane?
butane-1,4-diol;1-methylpyrrolidine;oxolane has a molecular weight of 247.38 g/mol, XLogP of 1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,4-diol;1-methylpyrrolidine;oxolane is sourced from PubChem (CID 158208419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).