4-[(E)-4-deuteriooxybut-2-enoxy]butan-2-one;tritiomethane

C9H18O3 — CID 159247174

IUPAC4-[(E)-4-deuteriooxybut-2-enoxy]butan-2-one;tritiomethane
SMILES[2H]OC/C=C/COCCC(C)=O.[3H]C
InChIInChI=1S/C8H14O3.CH4/c1-8(10)4-7-11-6-3-2-5-9;/h2-3,9H,4-7H2,1H3;1H4/b3-2+;/i9D;1T
InChIKeyKUVCDLPSLYCAKN-HAQJRPSYSA-N
MW177.25 g/mol
LogP1.17
Rot. Bonds7

About 4-[(E)-4-deuteriooxybut-2-enoxy]butan-2-one;tritiomethane

4-[(E)-4-deuteriooxybut-2-enoxy]butan-2-one;tritiomethane (PubChem CID 159247174) has the molecular formula C9H18O3 and a molecular weight of 177.25 g/mol. Its IUPAC name is 4-[(E)-4-deuteriooxybut-2-enoxy]butan-2-one;tritiomethane.

Molecular Properties

Compound Name4-[(E)-4-deuteriooxybut-2-enoxy]butan-2-one;tritiomethane
PubChem CID159247174
Molecular FormulaC9H18O3
Molecular Weight177.25 g/mol
Exact Mass177.14
IUPAC Name4-[(E)-4-deuteriooxybut-2-enoxy]butan-2-one;tritiomethane
SMILES[2H]OC/C=C/COCCC(C)=O.[3H]C
InChIInChI=1S/C8H14O3.CH4/c1-8(10)4-7-11-6-3-2-5-9;/h2-3,9H,4-7H2,1H3;1H4/b3-2+;/i9D;1T
InChIKeyKUVCDLPSLYCAKN-HAQJRPSYSA-N
XLogP1.17
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-4-deuteriooxybut-2-enoxy]butan-2-one;tritiomethane?
The IUPAC name of 4-[(E)-4-deuteriooxybut-2-enoxy]butan-2-one;tritiomethane (CID 159247174) is 4-[(E)-4-deuteriooxybut-2-enoxy]butan-2-one;tritiomethane.
What is the SMILES notation for 4-[(E)-4-deuteriooxybut-2-enoxy]butan-2-one;tritiomethane?
The canonical SMILES for 4-[(E)-4-deuteriooxybut-2-enoxy]butan-2-one;tritiomethane is [2H]OC/C=C/COCCC(C)=O.[3H]C.
What is the InChIKey of 4-[(E)-4-deuteriooxybut-2-enoxy]butan-2-one;tritiomethane?
The InChIKey is KUVCDLPSLYCAKN-HAQJRPSYSA-N. The full InChI is InChI=1S/C8H14O3.CH4/c1-8(10)4-7-11-6-3-2-5-9;/h2-3,9H,4-7H2,1H3;1H4/b3-2+;/i9D;1T.
What are the key properties of 4-[(E)-4-deuteriooxybut-2-enoxy]butan-2-one;tritiomethane?
4-[(E)-4-deuteriooxybut-2-enoxy]butan-2-one;tritiomethane has a molecular weight of 177.25 g/mol, XLogP of 1.17, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-4-deuteriooxybut-2-enoxy]butan-2-one;tritiomethane is sourced from PubChem (CID 159247174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).