(E)-4-oxo-4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-enal

C13H16O2 — CID 141487272

IUPAC(E)-4-oxo-4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-enal
SMILESCC1=C(C(=O)/C=C/C=O)C(C)(C)CC=C1
InChIInChI=1S/C13H16O2/c1-10-6-4-8-13(2,3)12(10)11(15)7-5-9-14/h4-7,9H,8H2,1-3H3/b7-5+
InChIKeyMUEMLMUNLKLOSJ-FNORWQNLSA-N
MW204.27 g/mol
LogP2.61
Rot. Bonds3

About (E)-4-oxo-4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-enal

(E)-4-oxo-4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-enal (PubChem CID 141487272) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is (E)-4-oxo-4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-enal.

Molecular Properties

Compound Name(E)-4-oxo-4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-enal
PubChem CID141487272
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name(E)-4-oxo-4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-enal
SMILESCC1=C(C(=O)/C=C/C=O)C(C)(C)CC=C1
InChIInChI=1S/C13H16O2/c1-10-6-4-8-13(2,3)12(10)11(15)7-5-9-14/h4-7,9H,8H2,1-3H3/b7-5+
InChIKeyMUEMLMUNLKLOSJ-FNORWQNLSA-N
XLogP2.61
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.61
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)-4-oxo-4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-enal?
The IUPAC name of (E)-4-oxo-4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-enal (CID 141487272) is (E)-4-oxo-4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-enal.
What is the SMILES notation for (E)-4-oxo-4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-enal?
The canonical SMILES for (E)-4-oxo-4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-enal is CC1=C(C(=O)/C=C/C=O)C(C)(C)CC=C1.
What is the InChIKey of (E)-4-oxo-4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-enal?
The InChIKey is MUEMLMUNLKLOSJ-FNORWQNLSA-N. The full InChI is InChI=1S/C13H16O2/c1-10-6-4-8-13(2,3)12(10)11(15)7-5-9-14/h4-7,9H,8H2,1-3H3/b7-5+.
What are the key properties of (E)-4-oxo-4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-enal?
(E)-4-oxo-4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-enal has a molecular weight of 204.27 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-enal is sourced from PubChem (CID 141487272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).