(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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Related Compounds

(2-methyl-5-oxooxolan-2-yl) prop-2-enoate
CID 67204162
(2,2,3-trimethyl-5-oxooxolan-3-yl) prop-2-enoate
CID 22650073
(2,3-dimethyl-1,4-dioxocan-2-yl) prop-2-enoate
CID 58183504
(6-oxooxan-2-yl) prop-2-enoate
CID 67204371
(2-ethyl-7-methyl-2-bicyclo[3.3.1]non-5-enyl) prop-2-enoate
CID 163664678
(9-chloro-2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-6-yl) prop-2-enoate
CID 141244271
(7-prop-2-enoyloxy-7-bicyclo[2.2.1]heptanyl) prop-2-enoate
CID 57103499
(1-methyl-3-oxocyclobutyl) prop-2-enoate
CID 154597536
(2,2-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-6-yl) prop-2-enoate
CID 141243860
(6,9-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl) prop-2-enoate
CID 151764995
2-(7-oxooxepan-2-yl)propan-2-yl prop-2-enoate
CID 20736048
(4,5,5-trimethyl-2-oxooxolan-3-yl) prop-2-enoate
CID 66919881

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).