ethane;1-[5-(hydroxymethyl)oxolan-2-yl]pyridin-4-one;methanol

C13H23NO4 — CID 156851366

IUPACethane;1-[5-(hydroxymethyl)oxolan-2-yl]pyridin-4-one;methanol
SMILESCC.CO.O=c1ccn(C2CCC(CO)O2)cc1
InChIInChI=1S/C10H13NO3.C2H6.CH4O/c12-7-9-1-2-10(14-9)11-5-3-8(13)4-6-11;2*1-2/h3-6,9-10,12H,1-2,7H2;1-2H3;2H,1H3
InChIKeyUAQWFQLASRWBEX-UHFFFAOYSA-N
MW257.33 g/mol
LogP1.15
Rot. Bonds2

About ethane;1-[5-(hydroxymethyl)oxolan-2-yl]pyridin-4-one;methanol

ethane;1-[5-(hydroxymethyl)oxolan-2-yl]pyridin-4-one;methanol (PubChem CID 156851366) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is ethane;1-[5-(hydroxymethyl)oxolan-2-yl]pyridin-4-one;methanol.

Molecular Properties

Compound Nameethane;1-[5-(hydroxymethyl)oxolan-2-yl]pyridin-4-one;methanol
PubChem CID156851366
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Nameethane;1-[5-(hydroxymethyl)oxolan-2-yl]pyridin-4-one;methanol
SMILESCC.CO.O=c1ccn(C2CCC(CO)O2)cc1
InChIInChI=1S/C10H13NO3.C2H6.CH4O/c12-7-9-1-2-10(14-9)11-5-3-8(13)4-6-11;2*1-2/h3-6,9-10,12H,1-2,7H2;1-2H3;2H,1H3
InChIKeyUAQWFQLASRWBEX-UHFFFAOYSA-N
XLogP1.15
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethane;1-[5-(hydroxymethyl)oxolan-2-yl]pyridin-4-one;methanol?
The IUPAC name of ethane;1-[5-(hydroxymethyl)oxolan-2-yl]pyridin-4-one;methanol (CID 156851366) is ethane;1-[5-(hydroxymethyl)oxolan-2-yl]pyridin-4-one;methanol.
What is the SMILES notation for ethane;1-[5-(hydroxymethyl)oxolan-2-yl]pyridin-4-one;methanol?
The canonical SMILES for ethane;1-[5-(hydroxymethyl)oxolan-2-yl]pyridin-4-one;methanol is CC.CO.O=c1ccn(C2CCC(CO)O2)cc1.
What is the InChIKey of ethane;1-[5-(hydroxymethyl)oxolan-2-yl]pyridin-4-one;methanol?
The InChIKey is UAQWFQLASRWBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3.C2H6.CH4O/c12-7-9-1-2-10(14-9)11-5-3-8(13)4-6-11;2*1-2/h3-6,9-10,12H,1-2,7H2;1-2H3;2H,1H3.
What are the key properties of ethane;1-[5-(hydroxymethyl)oxolan-2-yl]pyridin-4-one;methanol?
ethane;1-[5-(hydroxymethyl)oxolan-2-yl]pyridin-4-one;methanol has a molecular weight of 257.33 g/mol, XLogP of 1.15, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[5-(hydroxymethyl)oxolan-2-yl]pyridin-4-one;methanol is sourced from PubChem (CID 156851366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).