(2-tert-butyl-4-formylphenyl) hydrogen carbonate

C12H14O4 — CID 53432646

IUPAC(2-tert-butyl-4-formylphenyl) hydrogen carbonate
SMILESCC(C)(C)c1cc(C=O)ccc1OC(=O)O
InChIInChI=1S/C12H14O4/c1-12(2,3)9-6-8(7-13)4-5-10(9)16-11(14)15/h4-7H,1-3H3,(H,14,15)
InChIKeyPIBIAZJOJZRNIX-UHFFFAOYSA-N
MW222.24 g/mol
LogP2.85
Rot. Bonds2

About (2-tert-butyl-4-formylphenyl) hydrogen carbonate

(2-tert-butyl-4-formylphenyl) hydrogen carbonate (PubChem CID 53432646) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is (2-tert-butyl-4-formylphenyl) hydrogen carbonate.

Molecular Properties

Compound Name(2-tert-butyl-4-formylphenyl) hydrogen carbonate
PubChem CID53432646
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name(2-tert-butyl-4-formylphenyl) hydrogen carbonate
SMILESCC(C)(C)c1cc(C=O)ccc1OC(=O)O
InChIInChI=1S/C12H14O4/c1-12(2,3)9-6-8(7-13)4-5-10(9)16-11(14)15/h4-7H,1-3H3,(H,14,15)
InChIKeyPIBIAZJOJZRNIX-UHFFFAOYSA-N
XLogP2.85
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-tert-butyl-4-ethenylphenyl) hydrogen carbonate
CID 66588423
3-tert-butyl-4-methoxybenzaldehyde
CID 3774604
3-tert-butyl-4-methylbenzaldehyde
CID 82644204
3-(3,5-ditert-butyl-4-hydroxyphenyl)-4-methoxybenzaldehyde
CID 86587844
2-(4-formyl-2-methylphenoxy)-3,3-dimethylbutanoic acid
CID 87980759
2-[4-formyl-2-(trifluoromethyl)phenoxy]acetamide
CID 63320694
3,4-bis[(2-methylpropan-2-yl)oxy]benzaldehyde
CID 129155644
(2-tert-butyl-4-methylphenyl) 3-phenylprop-2-enoate
CID 4940161
bis(2-tert-butyl-4-methoxyphenyl) carbonate
CID 168985154
methyl 2-[4-formyl-2-(trifluoromethyl)phenoxy]acetate
CID 63320737
(2R)-2-(2-fluoro-4-formylphenoxy)propanoic acid
CID 107685172
(2,4-ditert-butylphenyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 6240142

Frequently Asked Questions

What is the IUPAC name of (2-tert-butyl-4-formylphenyl) hydrogen carbonate?
The IUPAC name of (2-tert-butyl-4-formylphenyl) hydrogen carbonate (CID 53432646) is (2-tert-butyl-4-formylphenyl) hydrogen carbonate.
What is the SMILES notation for (2-tert-butyl-4-formylphenyl) hydrogen carbonate?
The canonical SMILES for (2-tert-butyl-4-formylphenyl) hydrogen carbonate is CC(C)(C)c1cc(C=O)ccc1OC(=O)O.
What is the InChIKey of (2-tert-butyl-4-formylphenyl) hydrogen carbonate?
The InChIKey is PIBIAZJOJZRNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-12(2,3)9-6-8(7-13)4-5-10(9)16-11(14)15/h4-7H,1-3H3,(H,14,15).
What are the key properties of (2-tert-butyl-4-formylphenyl) hydrogen carbonate?
(2-tert-butyl-4-formylphenyl) hydrogen carbonate has a molecular weight of 222.24 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butyl-4-formylphenyl) hydrogen carbonate is sourced from PubChem (CID 53432646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).