[3-(2-tert-butylphenyl)-2-methylphenyl] hydrogen carbonate

C18H20O3 — CID 151172342

IUPAC[3-(2-tert-butylphenyl)-2-methylphenyl] hydrogen carbonate
SMILESCc1c(OC(=O)O)cccc1-c1ccccc1C(C)(C)C
InChIInChI=1S/C18H20O3/c1-12-13(9-7-11-16(12)21-17(19)20)14-8-5-6-10-15(14)18(2,3)4/h5-11H,1-4H3,(H,19,20)
InChIKeyNCNVZQVHRZTQPT-UHFFFAOYSA-N
MW284.36 g/mol
LogP5.02
Rot. Bonds2

About [3-(2-tert-butylphenyl)-2-methylphenyl] hydrogen carbonate

[3-(2-tert-butylphenyl)-2-methylphenyl] hydrogen carbonate (PubChem CID 151172342) has the molecular formula C18H20O3 and a molecular weight of 284.36 g/mol. Its IUPAC name is [3-(2-tert-butylphenyl)-2-methylphenyl] hydrogen carbonate.

Molecular Properties

Compound Name[3-(2-tert-butylphenyl)-2-methylphenyl] hydrogen carbonate
PubChem CID151172342
Molecular FormulaC18H20O3
Molecular Weight284.36 g/mol
Exact Mass284.14
IUPAC Name[3-(2-tert-butylphenyl)-2-methylphenyl] hydrogen carbonate
SMILESCc1c(OC(=O)O)cccc1-c1ccccc1C(C)(C)C
InChIInChI=1S/C18H20O3/c1-12-13(9-7-11-16(12)21-17(19)20)14-8-5-6-10-15(14)18(2,3)4/h5-11H,1-4H3,(H,19,20)
InChIKeyNCNVZQVHRZTQPT-UHFFFAOYSA-N
XLogP5.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.36
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(2-tert-butylphenyl)-3-carboxyoxybenzoate
CID 67766878
[3-methyl-2-(2-methylphenyl)phenyl] hydrogen carbonate
CID 151328847
1-tert-butyl-2-(2-tert-butylphenyl)benzene;phosphane
CID 67329738
biphenylen-1-yl hydrogen carbonate
CID 174719796
(2-tert-butylphenyl) benzoate
CID 734595
[2-(3,5-dimethylphenyl)phenyl] hydrogen carbonate
CID 150346527
[3-methyl-2-(2-phenylpropan-2-yl)phenyl] hydrogen carbonate
CID 18407704
1-tert-butyl-2-methyl-3-phenylbenzene
CID 58759488
(2-tert-butylperoxyphenyl) hydrogen carbonate
CID 23046612
(2-tert-butylphenyl) N-phenylcarbamate
CID 681743
[2-(3-tert-butylphenyl)-3-methylphenyl] hydrogen carbonate
CID 150763593
(2-phenyl-3-tritylphenyl) hydrogen carbonate
CID 66925239

Frequently Asked Questions

What is the IUPAC name of [3-(2-tert-butylphenyl)-2-methylphenyl] hydrogen carbonate?
The IUPAC name of [3-(2-tert-butylphenyl)-2-methylphenyl] hydrogen carbonate (CID 151172342) is [3-(2-tert-butylphenyl)-2-methylphenyl] hydrogen carbonate.
What is the SMILES notation for [3-(2-tert-butylphenyl)-2-methylphenyl] hydrogen carbonate?
The canonical SMILES for [3-(2-tert-butylphenyl)-2-methylphenyl] hydrogen carbonate is Cc1c(OC(=O)O)cccc1-c1ccccc1C(C)(C)C.
What is the InChIKey of [3-(2-tert-butylphenyl)-2-methylphenyl] hydrogen carbonate?
The InChIKey is NCNVZQVHRZTQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O3/c1-12-13(9-7-11-16(12)21-17(19)20)14-8-5-6-10-15(14)18(2,3)4/h5-11H,1-4H3,(H,19,20).
What are the key properties of [3-(2-tert-butylphenyl)-2-methylphenyl] hydrogen carbonate?
[3-(2-tert-butylphenyl)-2-methylphenyl] hydrogen carbonate has a molecular weight of 284.36 g/mol, XLogP of 5.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-tert-butylphenyl)-2-methylphenyl] hydrogen carbonate is sourced from PubChem (CID 151172342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).