2,3,5-trimethoxy-6-[(E)-prop-1-enyl]cyclohexa-2,5-diene-1,4-dione

C12H14O5 — CID 10868332

IUPAC2,3,5-trimethoxy-6-[(E)-prop-1-enyl]cyclohexa-2,5-diene-1,4-dione
SMILESC/C=C/C1=C(OC)C(=O)C(OC)=C(OC)C1=O
InChIInChI=1S/C12H14O5/c1-5-6-7-8(13)11(16-3)12(17-4)9(14)10(7)15-2/h5-6H,1-4H3/b6-5+
InChIKeyRTBKABKNDSZTIA-AATRIKPKSA-N
MW238.24 g/mol
LogP1.12
Rot. Bonds4

About 2,3,5-trimethoxy-6-[(E)-prop-1-enyl]cyclohexa-2,5-diene-1,4-dione

2,3,5-trimethoxy-6-[(E)-prop-1-enyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 10868332) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is 2,3,5-trimethoxy-6-[(E)-prop-1-enyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,3,5-trimethoxy-6-[(E)-prop-1-enyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID10868332
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name2,3,5-trimethoxy-6-[(E)-prop-1-enyl]cyclohexa-2,5-diene-1,4-dione
SMILESC/C=C/C1=C(OC)C(=O)C(OC)=C(OC)C1=O
InChIInChI=1S/C12H14O5/c1-5-6-7-8(13)11(16-3)12(17-4)9(14)10(7)15-2/h5-6H,1-4H3/b6-5+
InChIKeyRTBKABKNDSZTIA-AATRIKPKSA-N
XLogP1.12
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,5-trimethoxy-6-[(E)-prop-1-enyl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,3,5-trimethoxy-6-[(E)-prop-1-enyl]cyclohexa-2,5-diene-1,4-dione (CID 10868332) is 2,3,5-trimethoxy-6-[(E)-prop-1-enyl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,3,5-trimethoxy-6-[(E)-prop-1-enyl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,3,5-trimethoxy-6-[(E)-prop-1-enyl]cyclohexa-2,5-diene-1,4-dione is C/C=C/C1=C(OC)C(=O)C(OC)=C(OC)C1=O.
What is the InChIKey of 2,3,5-trimethoxy-6-[(E)-prop-1-enyl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is RTBKABKNDSZTIA-AATRIKPKSA-N. The full InChI is InChI=1S/C12H14O5/c1-5-6-7-8(13)11(16-3)12(17-4)9(14)10(7)15-2/h5-6H,1-4H3/b6-5+.
What are the key properties of 2,3,5-trimethoxy-6-[(E)-prop-1-enyl]cyclohexa-2,5-diene-1,4-dione?
2,3,5-trimethoxy-6-[(E)-prop-1-enyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 238.24 g/mol, XLogP of 1.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trimethoxy-6-[(E)-prop-1-enyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 10868332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).