(E)-3-[2-[(E)-3-oxobut-1-enyl]phenyl]prop-2-enal

C13H12O2 — CID 101375200

IUPAC(E)-3-[2-[(E)-3-oxobut-1-enyl]phenyl]prop-2-enal
SMILESCC(=O)/C=C/c1ccccc1/C=C/C=O
InChIInChI=1S/C13H12O2/c1-11(15)8-9-13-6-3-2-5-12(13)7-4-10-14/h2-10H,1H3/b7-4+,9-8+
InChIKeyOBQXTUDVRYNNTP-NUXDXBQRSA-N
MW200.24 g/mol
LogP2.50
Rot. Bonds4

About (E)-3-[2-[(E)-3-oxobut-1-enyl]phenyl]prop-2-enal

(E)-3-[2-[(E)-3-oxobut-1-enyl]phenyl]prop-2-enal (PubChem CID 101375200) has the molecular formula C13H12O2 and a molecular weight of 200.24 g/mol. Its IUPAC name is (E)-3-[2-[(E)-3-oxobut-1-enyl]phenyl]prop-2-enal.

Molecular Properties

Compound Name(E)-3-[2-[(E)-3-oxobut-1-enyl]phenyl]prop-2-enal
PubChem CID101375200
Molecular FormulaC13H12O2
Molecular Weight200.24 g/mol
Exact Mass200.08
IUPAC Name(E)-3-[2-[(E)-3-oxobut-1-enyl]phenyl]prop-2-enal
SMILESCC(=O)/C=C/c1ccccc1/C=C/C=O
InChIInChI=1S/C13H12O2/c1-11(15)8-9-13-6-3-2-5-12(13)7-4-10-14/h2-10H,1H3/b7-4+,9-8+
InChIKeyOBQXTUDVRYNNTP-NUXDXBQRSA-N
XLogP2.50
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[2-[(E)-3-oxobut-1-enyl]phenyl]prop-2-enal?
The IUPAC name of (E)-3-[2-[(E)-3-oxobut-1-enyl]phenyl]prop-2-enal (CID 101375200) is (E)-3-[2-[(E)-3-oxobut-1-enyl]phenyl]prop-2-enal.
What is the SMILES notation for (E)-3-[2-[(E)-3-oxobut-1-enyl]phenyl]prop-2-enal?
The canonical SMILES for (E)-3-[2-[(E)-3-oxobut-1-enyl]phenyl]prop-2-enal is CC(=O)/C=C/c1ccccc1/C=C/C=O.
What is the InChIKey of (E)-3-[2-[(E)-3-oxobut-1-enyl]phenyl]prop-2-enal?
The InChIKey is OBQXTUDVRYNNTP-NUXDXBQRSA-N. The full InChI is InChI=1S/C13H12O2/c1-11(15)8-9-13-6-3-2-5-12(13)7-4-10-14/h2-10H,1H3/b7-4+,9-8+.
What are the key properties of (E)-3-[2-[(E)-3-oxobut-1-enyl]phenyl]prop-2-enal?
(E)-3-[2-[(E)-3-oxobut-1-enyl]phenyl]prop-2-enal has a molecular weight of 200.24 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[(E)-3-oxobut-1-enyl]phenyl]prop-2-enal is sourced from PubChem (CID 101375200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).