1-phenylmethoxy-1-tritiohexan-2-one

C13H18O2 — CID 157434845

IUPAC1-phenylmethoxy-1-tritiohexan-2-one
SMILES[3H]C(OCc1ccccc1)C(=O)CCCC
InChIInChI=1S/C13H18O2/c1-2-3-9-13(14)11-15-10-12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3/i11T
InChIKeyCWQCMUXWPHFESO-KNWSOFMKSA-N
MW208.29 g/mol
LogP2.96
Rot. Bonds7

About 1-phenylmethoxy-1-tritiohexan-2-one

1-phenylmethoxy-1-tritiohexan-2-one (PubChem CID 157434845) has the molecular formula C13H18O2 and a molecular weight of 208.29 g/mol. Its IUPAC name is 1-phenylmethoxy-1-tritiohexan-2-one.

Molecular Properties

Compound Name1-phenylmethoxy-1-tritiohexan-2-one
PubChem CID157434845
Molecular FormulaC13H18O2
Molecular Weight208.29 g/mol
Exact Mass208.14
IUPAC Name1-phenylmethoxy-1-tritiohexan-2-one
SMILES[3H]C(OCc1ccccc1)C(=O)CCCC
InChIInChI=1S/C13H18O2/c1-2-3-9-13(14)11-15-10-12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3/i11T
InChIKeyCWQCMUXWPHFESO-KNWSOFMKSA-N
XLogP2.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.29
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-phenylmethoxy-1-tritiohexan-2-one?
The IUPAC name of 1-phenylmethoxy-1-tritiohexan-2-one (CID 157434845) is 1-phenylmethoxy-1-tritiohexan-2-one.
What is the SMILES notation for 1-phenylmethoxy-1-tritiohexan-2-one?
The canonical SMILES for 1-phenylmethoxy-1-tritiohexan-2-one is [3H]C(OCc1ccccc1)C(=O)CCCC.
What is the InChIKey of 1-phenylmethoxy-1-tritiohexan-2-one?
The InChIKey is CWQCMUXWPHFESO-KNWSOFMKSA-N. The full InChI is InChI=1S/C13H18O2/c1-2-3-9-13(14)11-15-10-12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3/i11T.
What are the key properties of 1-phenylmethoxy-1-tritiohexan-2-one?
1-phenylmethoxy-1-tritiohexan-2-one has a molecular weight of 208.29 g/mol, XLogP of 2.96, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylmethoxy-1-tritiohexan-2-one is sourced from PubChem (CID 157434845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).