ethane-1,2-diol;ethene;pyrrolidin-2-one

C8H17NO3 — CID 69133402

IUPACethane-1,2-diol;ethene;pyrrolidin-2-one
SMILESC=C.O=C1CCCN1.OCCO
InChIInChI=1S/C4H7NO.C2H6O2.C2H4/c6-4-2-1-3-5-4;3-1-2-4;1-2/h1-3H2,(H,5,6);3-4H,1-2H2;1-2H2
InChIKeyLDKRERHMZGYUMP-UHFFFAOYSA-N
MW175.23 g/mol
LogP-0.33
Rot. Bonds1

About ethane-1,2-diol;ethene;pyrrolidin-2-one

ethane-1,2-diol;ethene;pyrrolidin-2-one (PubChem CID 69133402) has the molecular formula C8H17NO3 and a molecular weight of 175.23 g/mol. Its IUPAC name is ethane-1,2-diol;ethene;pyrrolidin-2-one.

Molecular Properties

Compound Nameethane-1,2-diol;ethene;pyrrolidin-2-one
PubChem CID69133402
Molecular FormulaC8H17NO3
Molecular Weight175.23 g/mol
Exact Mass175.12
IUPAC Nameethane-1,2-diol;ethene;pyrrolidin-2-one
SMILESC=C.O=C1CCCN1.OCCO
InChIInChI=1S/C4H7NO.C2H6O2.C2H4/c6-4-2-1-3-5-4;3-1-2-4;1-2/h1-3H2,(H,5,6);3-4H,1-2H2;1-2H2
InChIKeyLDKRERHMZGYUMP-UHFFFAOYSA-N
XLogP-0.33
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 5-0.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;ethene;pyrrolidin-2-one?
The IUPAC name of ethane-1,2-diol;ethene;pyrrolidin-2-one (CID 69133402) is ethane-1,2-diol;ethene;pyrrolidin-2-one.
What is the SMILES notation for ethane-1,2-diol;ethene;pyrrolidin-2-one?
The canonical SMILES for ethane-1,2-diol;ethene;pyrrolidin-2-one is C=C.O=C1CCCN1.OCCO.
What is the InChIKey of ethane-1,2-diol;ethene;pyrrolidin-2-one?
The InChIKey is LDKRERHMZGYUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO.C2H6O2.C2H4/c6-4-2-1-3-5-4;3-1-2-4;1-2/h1-3H2,(H,5,6);3-4H,1-2H2;1-2H2.
What are the key properties of ethane-1,2-diol;ethene;pyrrolidin-2-one?
ethane-1,2-diol;ethene;pyrrolidin-2-one has a molecular weight of 175.23 g/mol, XLogP of -0.33, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;ethene;pyrrolidin-2-one is sourced from PubChem (CID 69133402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).