(2-hydroxy-3-methyl-5,8-dioxo-1,4-dioxocan-2-yl) prop-2-enoate

C10H12O7 — CID 141084694

IUPAC(2-hydroxy-3-methyl-5,8-dioxo-1,4-dioxocan-2-yl) prop-2-enoate
SMILESC=CC(=O)OC1(O)OC(=O)CCC(=O)OC1C
InChIInChI=1S/C10H12O7/c1-3-7(11)16-10(14)6(2)15-8(12)4-5-9(13)17-10/h3,6,14H,1,4-5H2,2H3
InChIKeyQEYUIUSSOOAHJT-UHFFFAOYSA-N
MW244.20 g/mol
LogP-0.37
Rot. Bonds2

About (2-hydroxy-3-methyl-5,8-dioxo-1,4-dioxocan-2-yl) prop-2-enoate

(2-hydroxy-3-methyl-5,8-dioxo-1,4-dioxocan-2-yl) prop-2-enoate (PubChem CID 141084694) has the molecular formula C10H12O7 and a molecular weight of 244.20 g/mol. Its IUPAC name is (2-hydroxy-3-methyl-5,8-dioxo-1,4-dioxocan-2-yl) prop-2-enoate.

Molecular Properties

Compound Name(2-hydroxy-3-methyl-5,8-dioxo-1,4-dioxocan-2-yl) prop-2-enoate
PubChem CID141084694
Molecular FormulaC10H12O7
Molecular Weight244.20 g/mol
Exact Mass244.06
IUPAC Name(2-hydroxy-3-methyl-5,8-dioxo-1,4-dioxocan-2-yl) prop-2-enoate
SMILESC=CC(=O)OC1(O)OC(=O)CCC(=O)OC1C
InChIInChI=1S/C10H12O7/c1-3-7(11)16-10(14)6(2)15-8(12)4-5-9(13)17-10/h3,6,14H,1,4-5H2,2H3
InChIKeyQEYUIUSSOOAHJT-UHFFFAOYSA-N
XLogP-0.37
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.20
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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-hydroxy-3-methyl-5,8-dioxo-1,4-dioxocan-2-yl) prop-2-enoate?
The IUPAC name of (2-hydroxy-3-methyl-5,8-dioxo-1,4-dioxocan-2-yl) prop-2-enoate (CID 141084694) is (2-hydroxy-3-methyl-5,8-dioxo-1,4-dioxocan-2-yl) prop-2-enoate.
What is the SMILES notation for (2-hydroxy-3-methyl-5,8-dioxo-1,4-dioxocan-2-yl) prop-2-enoate?
The canonical SMILES for (2-hydroxy-3-methyl-5,8-dioxo-1,4-dioxocan-2-yl) prop-2-enoate is C=CC(=O)OC1(O)OC(=O)CCC(=O)OC1C.
What is the InChIKey of (2-hydroxy-3-methyl-5,8-dioxo-1,4-dioxocan-2-yl) prop-2-enoate?
The InChIKey is QEYUIUSSOOAHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O7/c1-3-7(11)16-10(14)6(2)15-8(12)4-5-9(13)17-10/h3,6,14H,1,4-5H2,2H3.
What are the key properties of (2-hydroxy-3-methyl-5,8-dioxo-1,4-dioxocan-2-yl) prop-2-enoate?
(2-hydroxy-3-methyl-5,8-dioxo-1,4-dioxocan-2-yl) prop-2-enoate has a molecular weight of 244.20 g/mol, XLogP of -0.37, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3-methyl-5,8-dioxo-1,4-dioxocan-2-yl) prop-2-enoate is sourced from PubChem (CID 141084694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).