bis(2-methylprop-2-enoic acid);oxepane-2,7-dione

C14H20O7 — CID 87784863

IUPACbis(2-methylprop-2-enoic acid);oxepane-2,7-dione
SMILESC=C(C)C(=O)O.C=C(C)C(=O)O.O=C1CCCCC(=O)O1
InChIInChI=1S/C6H8O3.2C4H6O2/c7-5-3-1-2-4-6(8)9-5;2*1-3(2)4(5)6/h1-4H2;2*1H2,2H3,(H,5,6)
InChIKeyFPFCZMLDEPYYSF-UHFFFAOYSA-N
MW300.31 g/mol
LogP1.92
Rot. Bonds2

About bis(2-methylprop-2-enoic acid);oxepane-2,7-dione

bis(2-methylprop-2-enoic acid);oxepane-2,7-dione (PubChem CID 87784863) has the molecular formula C14H20O7 and a molecular weight of 300.31 g/mol. Its IUPAC name is bis(2-methylprop-2-enoic acid);oxepane-2,7-dione.

Molecular Properties

Compound Namebis(2-methylprop-2-enoic acid);oxepane-2,7-dione
PubChem CID87784863
Molecular FormulaC14H20O7
Molecular Weight300.31 g/mol
Exact Mass300.12
IUPAC Namebis(2-methylprop-2-enoic acid);oxepane-2,7-dione
SMILESC=C(C)C(=O)O.C=C(C)C(=O)O.O=C1CCCCC(=O)O1
InChIInChI=1S/C6H8O3.2C4H6O2/c7-5-3-1-2-4-6(8)9-5;2*1-3(2)4(5)6/h1-4H2;2*1H2,2H3,(H,5,6)
InChIKeyFPFCZMLDEPYYSF-UHFFFAOYSA-N
XLogP1.92
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methanol;oxane-2,6-dione
CID 175106856
oxacyclododecane-2,12-dione
CID 14785770
cyclohexane;2-methylprop-2-enoic acid
CID 66795649
(2,6-13C2)oxane-2,6-dione
CID 45039353
oxane-2,6-dione;hydrofluoride
CID 158320792
tris(2-methylprop-2-enoic acid);zirconium
CID 175448767
CID 131883821
CID 131883821
acetic acid;2-methylprop-2-enoic acid
CID 21426946
ethane;bis(2-methylprop-2-enoic acid)
CID 87619293
tris(2-methylprop-2-enoic acid);yttrium
CID 121233543
ethene;bis(2-methylprop-2-enoic acid)
CID 158500428
2-Propenoic acid,2-methyl-, aluminum salt (3:1)
CID 87069865

Frequently Asked Questions

What is the IUPAC name of bis(2-methylprop-2-enoic acid);oxepane-2,7-dione?
The IUPAC name of bis(2-methylprop-2-enoic acid);oxepane-2,7-dione (CID 87784863) is bis(2-methylprop-2-enoic acid);oxepane-2,7-dione.
What is the SMILES notation for bis(2-methylprop-2-enoic acid);oxepane-2,7-dione?
The canonical SMILES for bis(2-methylprop-2-enoic acid);oxepane-2,7-dione is C=C(C)C(=O)O.C=C(C)C(=O)O.O=C1CCCCC(=O)O1.
What is the InChIKey of bis(2-methylprop-2-enoic acid);oxepane-2,7-dione?
The InChIKey is FPFCZMLDEPYYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O3.2C4H6O2/c7-5-3-1-2-4-6(8)9-5;2*1-3(2)4(5)6/h1-4H2;2*1H2,2H3,(H,5,6).
What are the key properties of bis(2-methylprop-2-enoic acid);oxepane-2,7-dione?
bis(2-methylprop-2-enoic acid);oxepane-2,7-dione has a molecular weight of 300.31 g/mol, XLogP of 1.92, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylprop-2-enoic acid);oxepane-2,7-dione is sourced from PubChem (CID 87784863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).