tert-butyl 3-[2-methyl-5-(tritiooxymethyl)phenyl]propanoate

C15H22O3 — CID 58798427

IUPACtert-butyl 3-[2-methyl-5-(tritiooxymethyl)phenyl]propanoate
SMILES[3H]OCc1ccc(C)c(CCC(=O)OC(C)(C)C)c1
InChIInChI=1S/C15H22O3/c1-11-5-6-12(10-16)9-13(11)7-8-14(17)18-15(2,3)4/h5-6,9,16H,7-8,10H2,1-4H3/i16T
InChIKeyKTMGMFZVRWWVPK-TZLORFPWSA-N
MW252.35 g/mol
LogP2.76
Rot. Bonds5

About tert-butyl 3-[2-methyl-5-(tritiooxymethyl)phenyl]propanoate

tert-butyl 3-[2-methyl-5-(tritiooxymethyl)phenyl]propanoate (PubChem CID 58798427) has the molecular formula C15H22O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is tert-butyl 3-[2-methyl-5-(tritiooxymethyl)phenyl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-methyl-5-(tritiooxymethyl)phenyl]propanoate
PubChem CID58798427
Molecular FormulaC15H22O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Nametert-butyl 3-[2-methyl-5-(tritiooxymethyl)phenyl]propanoate
SMILES[3H]OCc1ccc(C)c(CCC(=O)OC(C)(C)C)c1
InChIInChI=1S/C15H22O3/c1-11-5-6-12(10-16)9-13(11)7-8-14(17)18-15(2,3)4/h5-6,9,16H,7-8,10H2,1-4H3/i16T
InChIKeyKTMGMFZVRWWVPK-TZLORFPWSA-N
XLogP2.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-methyl-5-(tritiooxymethyl)phenyl]propanoate?
The IUPAC name of tert-butyl 3-[2-methyl-5-(tritiooxymethyl)phenyl]propanoate (CID 58798427) is tert-butyl 3-[2-methyl-5-(tritiooxymethyl)phenyl]propanoate.
What is the SMILES notation for tert-butyl 3-[2-methyl-5-(tritiooxymethyl)phenyl]propanoate?
The canonical SMILES for tert-butyl 3-[2-methyl-5-(tritiooxymethyl)phenyl]propanoate is [3H]OCc1ccc(C)c(CCC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 3-[2-methyl-5-(tritiooxymethyl)phenyl]propanoate?
The InChIKey is KTMGMFZVRWWVPK-TZLORFPWSA-N. The full InChI is InChI=1S/C15H22O3/c1-11-5-6-12(10-16)9-13(11)7-8-14(17)18-15(2,3)4/h5-6,9,16H,7-8,10H2,1-4H3/i16T.
What are the key properties of tert-butyl 3-[2-methyl-5-(tritiooxymethyl)phenyl]propanoate?
tert-butyl 3-[2-methyl-5-(tritiooxymethyl)phenyl]propanoate has a molecular weight of 252.35 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-methyl-5-(tritiooxymethyl)phenyl]propanoate is sourced from PubChem (CID 58798427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).