2-[(E)-but-2-enoyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

C13H14O3 — CID 12674551

IUPAC2-[(E)-but-2-enoyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESC/C=C/C(=O)C1=C(C)C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C13H14O3/c1-5-6-10(14)11-9(4)12(15)7(2)8(3)13(11)16/h5-6H,1-4H3/b6-5+
InChIKeyKVBKXVYMEQXWCD-AATRIKPKSA-N
MW218.25 g/mol
LogP1.94
Rot. Bonds2

About 2-[(E)-but-2-enoyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

2-[(E)-but-2-enoyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (PubChem CID 12674551) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 2-[(E)-but-2-enoyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[(E)-but-2-enoyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
PubChem CID12674551
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name2-[(E)-but-2-enoyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESC/C=C/C(=O)C1=C(C)C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C13H14O3/c1-5-6-10(14)11-9(4)12(15)7(2)8(3)13(11)16/h5-6H,1-4H3/b6-5+
InChIKeyKVBKXVYMEQXWCD-AATRIKPKSA-N
XLogP1.94
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-but-2-enoyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[(E)-but-2-enoyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (CID 12674551) is 2-[(E)-but-2-enoyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[(E)-but-2-enoyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[(E)-but-2-enoyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is C/C=C/C(=O)C1=C(C)C(=O)C(C)=C(C)C1=O.
What is the InChIKey of 2-[(E)-but-2-enoyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is KVBKXVYMEQXWCD-AATRIKPKSA-N. The full InChI is InChI=1S/C13H14O3/c1-5-6-10(14)11-9(4)12(15)7(2)8(3)13(11)16/h5-6H,1-4H3/b6-5+.
What are the key properties of 2-[(E)-but-2-enoyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
2-[(E)-but-2-enoyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 218.25 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-but-2-enoyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 12674551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).