prop-2-en-1-ol;prop-2-enyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;bis(1-tritiopropane)

C18H34O6 — CID 159790585

IUPACprop-2-en-1-ol;prop-2-enyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;bis(1-tritiopropane)
SMILESC=CCO.C=CCOC(=O)C1(C)COC(=O)OC1.[3H]CCC.[3H]CCC
InChIInChI=1S/C9H12O5.C3H6O.2C3H8/c1-3-4-12-7(10)9(2)5-13-8(11)14-6-9;1-2-3-4;2*1-3-2/h3H,1,4-6H2,2H3;2,4H,1,3H2;2*3H2,1-2H3/i;;2*1T
InChIKeyNIMSFHFLJQELDI-MLMGVMGHSA-N
MW350.48 g/mol
LogP3.89
Rot. Bonds6

About prop-2-en-1-ol;prop-2-enyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;bis(1-tritiopropane)

prop-2-en-1-ol;prop-2-enyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;bis(1-tritiopropane) (PubChem CID 159790585) has the molecular formula C18H34O6 and a molecular weight of 350.48 g/mol. Its IUPAC name is prop-2-en-1-ol;prop-2-enyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;bis(1-tritiopropane).

Molecular Properties

Compound Nameprop-2-en-1-ol;prop-2-enyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;bis(1-tritiopropane)
PubChem CID159790585
Molecular FormulaC18H34O6
Molecular Weight350.48 g/mol
Exact Mass350.25
IUPAC Nameprop-2-en-1-ol;prop-2-enyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;bis(1-tritiopropane)
SMILESC=CCO.C=CCOC(=O)C1(C)COC(=O)OC1.[3H]CCC.[3H]CCC
InChIInChI=1S/C9H12O5.C3H6O.2C3H8/c1-3-4-12-7(10)9(2)5-13-8(11)14-6-9;1-2-3-4;2*1-3-2/h3H,1,4-6H2,2H3;2,4H,1,3H2;2*3H2,1-2H3/i;;2*1T
InChIKeyNIMSFHFLJQELDI-MLMGVMGHSA-N
XLogP3.89
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-en-1-ol;prop-2-enyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;bis(1-tritiopropane)?
The IUPAC name of prop-2-en-1-ol;prop-2-enyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;bis(1-tritiopropane) (CID 159790585) is prop-2-en-1-ol;prop-2-enyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;bis(1-tritiopropane).
What is the SMILES notation for prop-2-en-1-ol;prop-2-enyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;bis(1-tritiopropane)?
The canonical SMILES for prop-2-en-1-ol;prop-2-enyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;bis(1-tritiopropane) is C=CCO.C=CCOC(=O)C1(C)COC(=O)OC1.[3H]CCC.[3H]CCC.
What is the InChIKey of prop-2-en-1-ol;prop-2-enyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;bis(1-tritiopropane)?
The InChIKey is NIMSFHFLJQELDI-MLMGVMGHSA-N. The full InChI is InChI=1S/C9H12O5.C3H6O.2C3H8/c1-3-4-12-7(10)9(2)5-13-8(11)14-6-9;1-2-3-4;2*1-3-2/h3H,1,4-6H2,2H3;2,4H,1,3H2;2*3H2,1-2H3/i;;2*1T.
What are the key properties of prop-2-en-1-ol;prop-2-enyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;bis(1-tritiopropane)?
prop-2-en-1-ol;prop-2-enyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;bis(1-tritiopropane) has a molecular weight of 350.48 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-en-1-ol;prop-2-enyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;bis(1-tritiopropane) is sourced from PubChem (CID 159790585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).