tert-butyl 2-[4-formyl-2,6-di(propan-2-yl)phenyl]acetate

C19H28O3 — CID 137443337

IUPACtert-butyl 2-[4-formyl-2,6-di(propan-2-yl)phenyl]acetate
SMILESCC(C)c1cc(C=O)cc(C(C)C)c1CC(=O)OC(C)(C)C
InChIInChI=1S/C19H28O3/c1-12(2)15-8-14(11-20)9-16(13(3)4)17(15)10-18(21)22-19(5,6)7/h8-9,11-13H,10H2,1-7H3
InChIKeyPPZNZOWVUMEAID-UHFFFAOYSA-N
MW304.43 g/mol
LogP4.63
Rot. Bonds5

About tert-butyl 2-[4-formyl-2,6-di(propan-2-yl)phenyl]acetate

tert-butyl 2-[4-formyl-2,6-di(propan-2-yl)phenyl]acetate (PubChem CID 137443337) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is tert-butyl 2-[4-formyl-2,6-di(propan-2-yl)phenyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-formyl-2,6-di(propan-2-yl)phenyl]acetate
PubChem CID137443337
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Nametert-butyl 2-[4-formyl-2,6-di(propan-2-yl)phenyl]acetate
SMILESCC(C)c1cc(C=O)cc(C(C)C)c1CC(=O)OC(C)(C)C
InChIInChI=1S/C19H28O3/c1-12(2)15-8-14(11-20)9-16(13(3)4)17(15)10-18(21)22-19(5,6)7/h8-9,11-13H,10H2,1-7H3
InChIKeyPPZNZOWVUMEAID-UHFFFAOYSA-N
XLogP4.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-formyl-2,6-di(propan-2-yl)phenyl]acetate?
The IUPAC name of tert-butyl 2-[4-formyl-2,6-di(propan-2-yl)phenyl]acetate (CID 137443337) is tert-butyl 2-[4-formyl-2,6-di(propan-2-yl)phenyl]acetate.
What is the SMILES notation for tert-butyl 2-[4-formyl-2,6-di(propan-2-yl)phenyl]acetate?
The canonical SMILES for tert-butyl 2-[4-formyl-2,6-di(propan-2-yl)phenyl]acetate is CC(C)c1cc(C=O)cc(C(C)C)c1CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[4-formyl-2,6-di(propan-2-yl)phenyl]acetate?
The InChIKey is PPZNZOWVUMEAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O3/c1-12(2)15-8-14(11-20)9-16(13(3)4)17(15)10-18(21)22-19(5,6)7/h8-9,11-13H,10H2,1-7H3.
What are the key properties of tert-butyl 2-[4-formyl-2,6-di(propan-2-yl)phenyl]acetate?
tert-butyl 2-[4-formyl-2,6-di(propan-2-yl)phenyl]acetate has a molecular weight of 304.43 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-formyl-2,6-di(propan-2-yl)phenyl]acetate is sourced from PubChem (CID 137443337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).