2-ethyl-1,3-dioxane;bis(prop-2-enoic acid)

C12H20O6 — CID 161100556

IUPAC2-ethyl-1,3-dioxane;bis(prop-2-enoic acid)
SMILESC=CC(=O)O.C=CC(=O)O.CCC1OCCCO1
InChIInChI=1S/C6H12O2.2C3H4O2/c1-2-6-7-4-3-5-8-6;2*1-2-3(4)5/h6H,2-5H2,1H3;2*2H,1H2,(H,4,5)
InChIKeyUIIYYGMFVMNTQM-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.67
Rot. Bonds3

About 2-ethyl-1,3-dioxane;bis(prop-2-enoic acid)

2-ethyl-1,3-dioxane;bis(prop-2-enoic acid) (PubChem CID 161100556) has the molecular formula C12H20O6 and a molecular weight of 260.29 g/mol. Its IUPAC name is 2-ethyl-1,3-dioxane;bis(prop-2-enoic acid).

Molecular Properties

Compound Name2-ethyl-1,3-dioxane;bis(prop-2-enoic acid)
PubChem CID161100556
Molecular FormulaC12H20O6
Molecular Weight260.29 g/mol
Exact Mass260.13
IUPAC Name2-ethyl-1,3-dioxane;bis(prop-2-enoic acid)
SMILESC=CC(=O)O.C=CC(=O)O.CCC1OCCCO1
InChIInChI=1S/C6H12O2.2C3H4O2/c1-2-6-7-4-3-5-8-6;2*1-2-3(4)5/h6H,2-5H2,1H3;2*2H,1H2,(H,4,5)
InChIKeyUIIYYGMFVMNTQM-UHFFFAOYSA-N
XLogP1.67
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethanol;prop-2-enoic acid
CID 159350313
acetamide;2-ethyl-1,3-dioxolane
CID 66778580
2-(1,3-dioxan-2-yl)acetic acid
CID 55299929
methanol;prop-2-enoic acid
CID 159043362
propan-1-ol;tetrakis(prop-2-enoic acid)
CID 158521080
1-(1,3-dioxan-2-yl)propan-2-one
CID 12688984
2,2-dimethylbutane;tris(prop-2-enoic acid)
CID 86744534
CID 173373039
CID 173373039
bis(propane-1,1,1-triol);tris(prop-2-enoic acid)
CID 160840760
N-methylethanamine;prop-2-enoic acid
CID 87363958
heptadecane;prop-2-enoic acid
CID 158681422
adamantane;methanol;bis(prop-2-enoic acid)
CID 158302509

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1,3-dioxane;bis(prop-2-enoic acid)?
The IUPAC name of 2-ethyl-1,3-dioxane;bis(prop-2-enoic acid) (CID 161100556) is 2-ethyl-1,3-dioxane;bis(prop-2-enoic acid).
What is the SMILES notation for 2-ethyl-1,3-dioxane;bis(prop-2-enoic acid)?
The canonical SMILES for 2-ethyl-1,3-dioxane;bis(prop-2-enoic acid) is C=CC(=O)O.C=CC(=O)O.CCC1OCCCO1.
What is the InChIKey of 2-ethyl-1,3-dioxane;bis(prop-2-enoic acid)?
The InChIKey is UIIYYGMFVMNTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2.2C3H4O2/c1-2-6-7-4-3-5-8-6;2*1-2-3(4)5/h6H,2-5H2,1H3;2*2H,1H2,(H,4,5).
What are the key properties of 2-ethyl-1,3-dioxane;bis(prop-2-enoic acid)?
2-ethyl-1,3-dioxane;bis(prop-2-enoic acid) has a molecular weight of 260.29 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1,3-dioxane;bis(prop-2-enoic acid) is sourced from PubChem (CID 161100556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).