trideuteriomethyl 4-hydroxybenzoate

C8H8O3 — CID 57369290

IUPACtrideuteriomethyl 4-hydroxybenzoate
SMILES[2H]C([2H])([2H])OC(=O)c1ccc(O)cc1
InChIInChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3/i1D3
InChIKeyLXCFILQKKLGQFO-FIBGUPNXSA-N
MW155.17 g/mol
LogP1.18
Rot. Bonds2

About trideuteriomethyl 4-hydroxybenzoate

trideuteriomethyl 4-hydroxybenzoate (PubChem CID 57369290) has the molecular formula C8H8O3 and a molecular weight of 155.17 g/mol. Its IUPAC name is trideuteriomethyl 4-hydroxybenzoate.

Molecular Properties

Compound Nametrideuteriomethyl 4-hydroxybenzoate
PubChem CID57369290
Molecular FormulaC8H8O3
Molecular Weight155.17 g/mol
Exact Mass155.07
IUPAC Nametrideuteriomethyl 4-hydroxybenzoate
SMILES[2H]C([2H])([2H])OC(=O)c1ccc(O)cc1
InChIInChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3/i1D3
InChIKeyLXCFILQKKLGQFO-FIBGUPNXSA-N
XLogP1.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.17
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

CID 159177716
CID 159177716
methyl 4-hydroxybenzoate;oxalyl dichloride
CID 174433291
4-hydroxybenzoic acid;methyl 4-hydroxybenzoate
CID 67377011
methyl 4-[4-(4-hydroxyphenoxy)phenoxy]benzoate
CID 10314933
(Z)-but-2-enedioic acid;methyl 4-hydroxybenzoate
CID 174448050
methyl 4-[[4-[(4-hydroxyphenyl)carbamoyl]phenyl]carbamoyl]benzoate
CID 3353390
benzaldehyde;methyl 4-hydroxybenzoate
CID 174817646
methyl 4-hydroxybenzoate;3,4,5-trihydroxybenzoic acid
CID 166790822
methyl 4-hydroxybenzoate;3-methylphenol
CID 174792609
copper;methyl 4-hydroxybenzoate;propyl 4-hydroxybenzoate
CID 159081136
zinc propan-2-yl 4-hydroxybenzoate
CID 54602710
bis(propan-2-yl 4-hydroxybenzoate);zinc
CID 122130630

Frequently Asked Questions

What is the IUPAC name of trideuteriomethyl 4-hydroxybenzoate?
The IUPAC name of trideuteriomethyl 4-hydroxybenzoate (CID 57369290) is trideuteriomethyl 4-hydroxybenzoate.
What is the SMILES notation for trideuteriomethyl 4-hydroxybenzoate?
The canonical SMILES for trideuteriomethyl 4-hydroxybenzoate is [2H]C([2H])([2H])OC(=O)c1ccc(O)cc1.
What is the InChIKey of trideuteriomethyl 4-hydroxybenzoate?
The InChIKey is LXCFILQKKLGQFO-FIBGUPNXSA-N. The full InChI is InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3/i1D3.
What are the key properties of trideuteriomethyl 4-hydroxybenzoate?
trideuteriomethyl 4-hydroxybenzoate has a molecular weight of 155.17 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trideuteriomethyl 4-hydroxybenzoate is sourced from PubChem (CID 57369290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).