2-(1-hydroxyethenyl)-2-methyl-1,3-dioxepane-4,7-dione

C8H10O5 — CID 142771087

IUPAC2-(1-hydroxyethenyl)-2-methyl-1,3-dioxepane-4,7-dione
SMILESC=C(O)C1(C)OC(=O)CCC(=O)O1
InChIInChI=1S/C8H10O5/c1-5(9)8(2)12-6(10)3-4-7(11)13-8/h9H,1,3-4H2,2H3
InChIKeyHHTJQDMMWXPQPQ-UHFFFAOYSA-N
MW186.16 g/mol
LogP0.65
Rot. Bonds1

About 2-(1-hydroxyethenyl)-2-methyl-1,3-dioxepane-4,7-dione

2-(1-hydroxyethenyl)-2-methyl-1,3-dioxepane-4,7-dione (PubChem CID 142771087) has the molecular formula C8H10O5 and a molecular weight of 186.16 g/mol. Its IUPAC name is 2-(1-hydroxyethenyl)-2-methyl-1,3-dioxepane-4,7-dione.

Molecular Properties

Compound Name2-(1-hydroxyethenyl)-2-methyl-1,3-dioxepane-4,7-dione
PubChem CID142771087
Molecular FormulaC8H10O5
Molecular Weight186.16 g/mol
Exact Mass186.05
IUPAC Name2-(1-hydroxyethenyl)-2-methyl-1,3-dioxepane-4,7-dione
SMILESC=C(O)C1(C)OC(=O)CCC(=O)O1
InChIInChI=1S/C8H10O5/c1-5(9)8(2)12-6(10)3-4-7(11)13-8/h9H,1,3-4H2,2H3
InChIKeyHHTJQDMMWXPQPQ-UHFFFAOYSA-N
XLogP0.65
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.16
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxyethenyl)-2-methyl-1,3-dioxepane-4,7-dione?
The IUPAC name of 2-(1-hydroxyethenyl)-2-methyl-1,3-dioxepane-4,7-dione (CID 142771087) is 2-(1-hydroxyethenyl)-2-methyl-1,3-dioxepane-4,7-dione.
What is the SMILES notation for 2-(1-hydroxyethenyl)-2-methyl-1,3-dioxepane-4,7-dione?
The canonical SMILES for 2-(1-hydroxyethenyl)-2-methyl-1,3-dioxepane-4,7-dione is C=C(O)C1(C)OC(=O)CCC(=O)O1.
What is the InChIKey of 2-(1-hydroxyethenyl)-2-methyl-1,3-dioxepane-4,7-dione?
The InChIKey is HHTJQDMMWXPQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O5/c1-5(9)8(2)12-6(10)3-4-7(11)13-8/h9H,1,3-4H2,2H3.
What are the key properties of 2-(1-hydroxyethenyl)-2-methyl-1,3-dioxepane-4,7-dione?
2-(1-hydroxyethenyl)-2-methyl-1,3-dioxepane-4,7-dione has a molecular weight of 186.16 g/mol, XLogP of 0.65, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxyethenyl)-2-methyl-1,3-dioxepane-4,7-dione is sourced from PubChem (CID 142771087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).