2-(1-hydroxypropan-2-yl)-5-methylideneoxolane-3,4-dione

C8H10O4 — CID 167023859

IUPAC2-(1-hydroxypropan-2-yl)-5-methylideneoxolane-3,4-dione
SMILESC=C1OC(C(C)CO)C(=O)C1=O
InChIInChI=1S/C8H10O4/c1-4(3-9)8-7(11)6(10)5(2)12-8/h4,8-9H,2-3H2,1H3
InChIKeyNQXBIZPVDFSZGS-UHFFFAOYSA-N
MW170.16 g/mol
LogP-0.33
Rot. Bonds2

About 2-(1-hydroxypropan-2-yl)-5-methylideneoxolane-3,4-dione

2-(1-hydroxypropan-2-yl)-5-methylideneoxolane-3,4-dione (PubChem CID 167023859) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is 2-(1-hydroxypropan-2-yl)-5-methylideneoxolane-3,4-dione.

Molecular Properties

Compound Name2-(1-hydroxypropan-2-yl)-5-methylideneoxolane-3,4-dione
PubChem CID167023859
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name2-(1-hydroxypropan-2-yl)-5-methylideneoxolane-3,4-dione
SMILESC=C1OC(C(C)CO)C(=O)C1=O
InChIInChI=1S/C8H10O4/c1-4(3-9)8-7(11)6(10)5(2)12-8/h4,8-9H,2-3H2,1H3
InChIKeyNQXBIZPVDFSZGS-UHFFFAOYSA-N
XLogP-0.33
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxypropan-2-yl)-5-methylideneoxolane-3,4-dione?
The IUPAC name of 2-(1-hydroxypropan-2-yl)-5-methylideneoxolane-3,4-dione (CID 167023859) is 2-(1-hydroxypropan-2-yl)-5-methylideneoxolane-3,4-dione.
What is the SMILES notation for 2-(1-hydroxypropan-2-yl)-5-methylideneoxolane-3,4-dione?
The canonical SMILES for 2-(1-hydroxypropan-2-yl)-5-methylideneoxolane-3,4-dione is C=C1OC(C(C)CO)C(=O)C1=O.
What is the InChIKey of 2-(1-hydroxypropan-2-yl)-5-methylideneoxolane-3,4-dione?
The InChIKey is NQXBIZPVDFSZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c1-4(3-9)8-7(11)6(10)5(2)12-8/h4,8-9H,2-3H2,1H3.
What are the key properties of 2-(1-hydroxypropan-2-yl)-5-methylideneoxolane-3,4-dione?
2-(1-hydroxypropan-2-yl)-5-methylideneoxolane-3,4-dione has a molecular weight of 170.16 g/mol, XLogP of -0.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxypropan-2-yl)-5-methylideneoxolane-3,4-dione is sourced from PubChem (CID 167023859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).