(Z)-3-(4-tert-butylphenyl)-2-methylprop-2-enal

C14H18O — CID 22791862

IUPAC(Z)-3-(4-tert-butylphenyl)-2-methylprop-2-enal
SMILESC/C(C=O)=C/c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C14H18O/c1-11(10-15)9-12-5-7-13(8-6-12)14(2,3)4/h5-10H,1-4H3/b11-9-
InChIKeyZZSXZEFWZXSQPX-LUAWRHEFSA-N
MW202.30 g/mol
LogP3.59
Rot. Bonds2

About (Z)-3-(4-tert-butylphenyl)-2-methylprop-2-enal

(Z)-3-(4-tert-butylphenyl)-2-methylprop-2-enal (PubChem CID 22791862) has the molecular formula C14H18O and a molecular weight of 202.30 g/mol. Its IUPAC name is (Z)-3-(4-tert-butylphenyl)-2-methylprop-2-enal.

Molecular Properties

Compound Name(Z)-3-(4-tert-butylphenyl)-2-methylprop-2-enal
PubChem CID22791862
Molecular FormulaC14H18O
Molecular Weight202.30 g/mol
Exact Mass202.14
IUPAC Name(Z)-3-(4-tert-butylphenyl)-2-methylprop-2-enal
SMILESC/C(C=O)=C/c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C14H18O/c1-11(10-15)9-12-5-7-13(8-6-12)14(2,3)4/h5-10H,1-4H3/b11-9-
InChIKeyZZSXZEFWZXSQPX-LUAWRHEFSA-N
XLogP3.59
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 ≤ 53.59
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 (Z)-3-(4-tert-butylphenyl)-2-methylprop-2-enal?
The IUPAC name of (Z)-3-(4-tert-butylphenyl)-2-methylprop-2-enal (CID 22791862) is (Z)-3-(4-tert-butylphenyl)-2-methylprop-2-enal.
What is the SMILES notation for (Z)-3-(4-tert-butylphenyl)-2-methylprop-2-enal?
The canonical SMILES for (Z)-3-(4-tert-butylphenyl)-2-methylprop-2-enal is C/C(C=O)=C/c1ccc(C(C)(C)C)cc1.
What is the InChIKey of (Z)-3-(4-tert-butylphenyl)-2-methylprop-2-enal?
The InChIKey is ZZSXZEFWZXSQPX-LUAWRHEFSA-N. The full InChI is InChI=1S/C14H18O/c1-11(10-15)9-12-5-7-13(8-6-12)14(2,3)4/h5-10H,1-4H3/b11-9-.
What are the key properties of (Z)-3-(4-tert-butylphenyl)-2-methylprop-2-enal?
(Z)-3-(4-tert-butylphenyl)-2-methylprop-2-enal has a molecular weight of 202.30 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-tert-butylphenyl)-2-methylprop-2-enal is sourced from PubChem (CID 22791862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).