hexane-1,1-diol;1-methylpyrrolidin-2-one

C11H23NO3 — CID 175234334

IUPAChexane-1,1-diol;1-methylpyrrolidin-2-one
SMILESCCCCCC(O)O.CN1CCCC1=O
InChIInChI=1S/C6H14O2.C5H9NO/c1-2-3-4-5-6(7)8;1-6-4-2-3-5(6)7/h6-8H,2-5H2,1H3;2-4H2,1H3
InChIKeyIQGAFMPIBFGONV-UHFFFAOYSA-N
MW217.31 g/mol
LogP1.12
Rot. Bonds4

About hexane-1,1-diol;1-methylpyrrolidin-2-one

hexane-1,1-diol;1-methylpyrrolidin-2-one (PubChem CID 175234334) has the molecular formula C11H23NO3 and a molecular weight of 217.31 g/mol. Its IUPAC name is hexane-1,1-diol;1-methylpyrrolidin-2-one.

Molecular Properties

Compound Namehexane-1,1-diol;1-methylpyrrolidin-2-one
PubChem CID175234334
Molecular FormulaC11H23NO3
Molecular Weight217.31 g/mol
Exact Mass217.17
IUPAC Namehexane-1,1-diol;1-methylpyrrolidin-2-one
SMILESCCCCCC(O)O.CN1CCCC1=O
InChIInChI=1S/C6H14O2.C5H9NO/c1-2-3-4-5-6(7)8;1-6-4-2-3-5(6)7/h6-8H,2-5H2,1H3;2-4H2,1H3
InChIKeyIQGAFMPIBFGONV-UHFFFAOYSA-N
XLogP1.12
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 51.12
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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Frequently Asked Questions

What is the IUPAC name of hexane-1,1-diol;1-methylpyrrolidin-2-one?
The IUPAC name of hexane-1,1-diol;1-methylpyrrolidin-2-one (CID 175234334) is hexane-1,1-diol;1-methylpyrrolidin-2-one.
What is the SMILES notation for hexane-1,1-diol;1-methylpyrrolidin-2-one?
The canonical SMILES for hexane-1,1-diol;1-methylpyrrolidin-2-one is CCCCCC(O)O.CN1CCCC1=O.
What is the InChIKey of hexane-1,1-diol;1-methylpyrrolidin-2-one?
The InChIKey is IQGAFMPIBFGONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O2.C5H9NO/c1-2-3-4-5-6(7)8;1-6-4-2-3-5(6)7/h6-8H,2-5H2,1H3;2-4H2,1H3.
What are the key properties of hexane-1,1-diol;1-methylpyrrolidin-2-one?
hexane-1,1-diol;1-methylpyrrolidin-2-one has a molecular weight of 217.31 g/mol, XLogP of 1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexane-1,1-diol;1-methylpyrrolidin-2-one is sourced from PubChem (CID 175234334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).