(2-tert-butylphenyl)-deuteriomethanone

C11H14O — CID 58810547

IUPAC(2-tert-butylphenyl)-deuteriomethanone
SMILES[2H]C(=O)c1ccccc1C(C)(C)C
InChIInChI=1S/C11H14O/c1-11(2,3)10-7-5-4-6-9(10)8-12/h4-8H,1-3H3/i8D
InChIKeyTWQRQNJOSFBCJV-BNEYPBHNSA-N
MW163.24 g/mol
LogP2.80
Rot. Bonds1

About (2-tert-butylphenyl)-deuteriomethanone

(2-tert-butylphenyl)-deuteriomethanone (PubChem CID 58810547) has the molecular formula C11H14O and a molecular weight of 163.24 g/mol. Its IUPAC name is (2-tert-butylphenyl)-deuteriomethanone.

Molecular Properties

Compound Name(2-tert-butylphenyl)-deuteriomethanone
PubChem CID58810547
Molecular FormulaC11H14O
Molecular Weight163.24 g/mol
Exact Mass163.11
IUPAC Name(2-tert-butylphenyl)-deuteriomethanone
SMILES[2H]C(=O)c1ccccc1C(C)(C)C
InChIInChI=1S/C11H14O/c1-11(2,3)10-7-5-4-6-9(10)8-12/h4-8H,1-3H3/i8D
InChIKeyTWQRQNJOSFBCJV-BNEYPBHNSA-N
XLogP2.80
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.24
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

deuterio-(2-hydroxyphenyl)methanone
CID 91063368
CID 175472927
CID 175472927
3-(2-tert-butylphenyl)-2-methylprop-2-enamide
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tert-butyl (E)-3-(2-tert-butylphenyl)prop-2-enoate
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CID 175055057
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N-(2-tert-butylphenyl)formamide;ethane
CID 143497447
1-tert-butyl-2-[4-(4-methylphenyl)buta-1,3-dienyl]benzene
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(E)-3-(2-tert-butylphenyl)-N-(diaminomethylidene)prop-2-enamide
CID 11481971
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2-(2-iodophenyl)-2-methylpropanal
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Frequently Asked Questions

What is the IUPAC name of (2-tert-butylphenyl)-deuteriomethanone?
The IUPAC name of (2-tert-butylphenyl)-deuteriomethanone (CID 58810547) is (2-tert-butylphenyl)-deuteriomethanone.
What is the SMILES notation for (2-tert-butylphenyl)-deuteriomethanone?
The canonical SMILES for (2-tert-butylphenyl)-deuteriomethanone is [2H]C(=O)c1ccccc1C(C)(C)C.
What is the InChIKey of (2-tert-butylphenyl)-deuteriomethanone?
The InChIKey is TWQRQNJOSFBCJV-BNEYPBHNSA-N. The full InChI is InChI=1S/C11H14O/c1-11(2,3)10-7-5-4-6-9(10)8-12/h4-8H,1-3H3/i8D.
What are the key properties of (2-tert-butylphenyl)-deuteriomethanone?
(2-tert-butylphenyl)-deuteriomethanone has a molecular weight of 163.24 g/mol, XLogP of 2.80, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butylphenyl)-deuteriomethanone is sourced from PubChem (CID 58810547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).