(E)-3-(4-tert-butyl-2-methylphenyl)prop-2-enal

C14H18O — CID 22401114

IUPAC(E)-3-(4-tert-butyl-2-methylphenyl)prop-2-enal
SMILESCc1cc(C(C)(C)C)ccc1/C=C/C=O
InChIInChI=1S/C14H18O/c1-11-10-13(14(2,3)4)8-7-12(11)6-5-9-15/h5-10H,1-4H3/b6-5+
InChIKeyCYWMBZBRXXZCFS-AATRIKPKSA-N
MW202.30 g/mol
LogP3.50
Rot. Bonds2

About (E)-3-(4-tert-butyl-2-methylphenyl)prop-2-enal

(E)-3-(4-tert-butyl-2-methylphenyl)prop-2-enal (PubChem CID 22401114) has the molecular formula C14H18O and a molecular weight of 202.30 g/mol. Its IUPAC name is (E)-3-(4-tert-butyl-2-methylphenyl)prop-2-enal.

Molecular Properties

Compound Name(E)-3-(4-tert-butyl-2-methylphenyl)prop-2-enal
PubChem CID22401114
Molecular FormulaC14H18O
Molecular Weight202.30 g/mol
Exact Mass202.14
IUPAC Name(E)-3-(4-tert-butyl-2-methylphenyl)prop-2-enal
SMILESCc1cc(C(C)(C)C)ccc1/C=C/C=O
InChIInChI=1S/C14H18O/c1-11-10-13(14(2,3)4)8-7-12(11)6-5-9-15/h5-10H,1-4H3/b6-5+
InChIKeyCYWMBZBRXXZCFS-AATRIKPKSA-N
XLogP3.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-tert-butyl-2-methylphenyl)prop-2-enal?
The IUPAC name of (E)-3-(4-tert-butyl-2-methylphenyl)prop-2-enal (CID 22401114) is (E)-3-(4-tert-butyl-2-methylphenyl)prop-2-enal.
What is the SMILES notation for (E)-3-(4-tert-butyl-2-methylphenyl)prop-2-enal?
The canonical SMILES for (E)-3-(4-tert-butyl-2-methylphenyl)prop-2-enal is Cc1cc(C(C)(C)C)ccc1/C=C/C=O.
What is the InChIKey of (E)-3-(4-tert-butyl-2-methylphenyl)prop-2-enal?
The InChIKey is CYWMBZBRXXZCFS-AATRIKPKSA-N. The full InChI is InChI=1S/C14H18O/c1-11-10-13(14(2,3)4)8-7-12(11)6-5-9-15/h5-10H,1-4H3/b6-5+.
What are the key properties of (E)-3-(4-tert-butyl-2-methylphenyl)prop-2-enal?
(E)-3-(4-tert-butyl-2-methylphenyl)prop-2-enal has a molecular weight of 202.30 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-tert-butyl-2-methylphenyl)prop-2-enal is sourced from PubChem (CID 22401114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).