2-dodeca-4,9-diynyl-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

C21H26O2 — CID 90224703

IUPAC2-dodeca-4,9-diynyl-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCCC#CCCCC#CCCCC1=C(C)C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C21H26O2/c1-5-6-7-8-9-10-11-12-13-14-15-19-18(4)20(22)16(2)17(3)21(19)23/h5,8-10,13-15H2,1-4H3
InChIKeyRLYJRMUXUOMOKB-UHFFFAOYSA-N
MW310.44 g/mol
LogP4.55
Rot. Bonds5

About 2-dodeca-4,9-diynyl-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

2-dodeca-4,9-diynyl-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (PubChem CID 90224703) has the molecular formula C21H26O2 and a molecular weight of 310.44 g/mol. Its IUPAC name is 2-dodeca-4,9-diynyl-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-dodeca-4,9-diynyl-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
PubChem CID90224703
Molecular FormulaC21H26O2
Molecular Weight310.44 g/mol
Exact Mass310.19
IUPAC Name2-dodeca-4,9-diynyl-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCCC#CCCCC#CCCCC1=C(C)C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C21H26O2/c1-5-6-7-8-9-10-11-12-13-14-15-19-18(4)20(22)16(2)17(3)21(19)23/h5,8-10,13-15H2,1-4H3
InChIKeyRLYJRMUXUOMOKB-UHFFFAOYSA-N
XLogP4.55
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-dodeca-4,9-diynyl-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-dodeca-4,9-diynyl-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (CID 90224703) is 2-dodeca-4,9-diynyl-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-dodeca-4,9-diynyl-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-dodeca-4,9-diynyl-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is CCC#CCCCC#CCCCC1=C(C)C(=O)C(C)=C(C)C1=O.
What is the InChIKey of 2-dodeca-4,9-diynyl-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is RLYJRMUXUOMOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O2/c1-5-6-7-8-9-10-11-12-13-14-15-19-18(4)20(22)16(2)17(3)21(19)23/h5,8-10,13-15H2,1-4H3.
What are the key properties of 2-dodeca-4,9-diynyl-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
2-dodeca-4,9-diynyl-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 310.44 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodeca-4,9-diynyl-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 90224703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).