(E)-3-(4-propan-2-ylphenyl)prop-2-enal

C12H14O — CID 5354897

IUPAC(E)-3-(4-propan-2-ylphenyl)prop-2-enal
SMILESCC(C)c1ccc(/C=C/C=O)cc1
InChIInChI=1S/C12H14O/c1-10(2)12-7-5-11(6-8-12)4-3-9-13/h3-10H,1-2H3/b4-3+
InChIKeyMHGRIUPTPRZPJP-ONEGZZNKSA-N
MW174.24 g/mol
LogP3.02
Rot. Bonds3

About (E)-3-(4-propan-2-ylphenyl)prop-2-enal

(E)-3-(4-propan-2-ylphenyl)prop-2-enal (PubChem CID 5354897) has the molecular formula C12H14O and a molecular weight of 174.24 g/mol. Its IUPAC name is (E)-3-(4-propan-2-ylphenyl)prop-2-enal.

Molecular Properties

Compound Name(E)-3-(4-propan-2-ylphenyl)prop-2-enal
PubChem CID5354897
Molecular FormulaC12H14O
Molecular Weight174.24 g/mol
Exact Mass174.10
IUPAC Name(E)-3-(4-propan-2-ylphenyl)prop-2-enal
SMILESCC(C)c1ccc(/C=C/C=O)cc1
InChIInChI=1S/C12H14O/c1-10(2)12-7-5-11(6-8-12)4-3-9-13/h3-10H,1-2H3/b4-3+
InChIKeyMHGRIUPTPRZPJP-ONEGZZNKSA-N
XLogP3.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 53.02
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-propan-2-ylphenyl)prop-2-enal?
The IUPAC name of (E)-3-(4-propan-2-ylphenyl)prop-2-enal (CID 5354897) is (E)-3-(4-propan-2-ylphenyl)prop-2-enal.
What is the SMILES notation for (E)-3-(4-propan-2-ylphenyl)prop-2-enal?
The canonical SMILES for (E)-3-(4-propan-2-ylphenyl)prop-2-enal is CC(C)c1ccc(/C=C/C=O)cc1.
What is the InChIKey of (E)-3-(4-propan-2-ylphenyl)prop-2-enal?
The InChIKey is MHGRIUPTPRZPJP-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H14O/c1-10(2)12-7-5-11(6-8-12)4-3-9-13/h3-10H,1-2H3/b4-3+.
What are the key properties of (E)-3-(4-propan-2-ylphenyl)prop-2-enal?
(E)-3-(4-propan-2-ylphenyl)prop-2-enal has a molecular weight of 174.24 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-propan-2-ylphenyl)prop-2-enal is sourced from PubChem (CID 5354897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).