2,3,5-trimethyl-6-trideca-5,10-diynylcyclohexa-2,5-diene-1,4-dione

C22H28O2 — CID 118284086

IUPAC2,3,5-trimethyl-6-trideca-5,10-diynylcyclohexa-2,5-diene-1,4-dione
SMILESCCC#CCCCC#CCCCCC1=C(C)C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C22H28O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-19(4)21(23)17(2)18(3)22(20)24/h5,8-10,13-16H2,1-4H3
InChIKeyPELWLJQIZNFTHK-UHFFFAOYSA-N
MW324.46 g/mol
LogP4.94
Rot. Bonds6

About 2,3,5-trimethyl-6-trideca-5,10-diynylcyclohexa-2,5-diene-1,4-dione

2,3,5-trimethyl-6-trideca-5,10-diynylcyclohexa-2,5-diene-1,4-dione (PubChem CID 118284086) has the molecular formula C22H28O2 and a molecular weight of 324.46 g/mol. Its IUPAC name is 2,3,5-trimethyl-6-trideca-5,10-diynylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,3,5-trimethyl-6-trideca-5,10-diynylcyclohexa-2,5-diene-1,4-dione
PubChem CID118284086
Molecular FormulaC22H28O2
Molecular Weight324.46 g/mol
Exact Mass324.21
IUPAC Name2,3,5-trimethyl-6-trideca-5,10-diynylcyclohexa-2,5-diene-1,4-dione
SMILESCCC#CCCCC#CCCCCC1=C(C)C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C22H28O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-19(4)21(23)17(2)18(3)22(20)24/h5,8-10,13-16H2,1-4H3
InChIKeyPELWLJQIZNFTHK-UHFFFAOYSA-N
XLogP4.94
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 54.94
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 2,3,5-trimethyl-6-trideca-5,10-diynylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,3,5-trimethyl-6-trideca-5,10-diynylcyclohexa-2,5-diene-1,4-dione (CID 118284086) is 2,3,5-trimethyl-6-trideca-5,10-diynylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,3,5-trimethyl-6-trideca-5,10-diynylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,3,5-trimethyl-6-trideca-5,10-diynylcyclohexa-2,5-diene-1,4-dione is CCC#CCCCC#CCCCCC1=C(C)C(=O)C(C)=C(C)C1=O.
What is the InChIKey of 2,3,5-trimethyl-6-trideca-5,10-diynylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is PELWLJQIZNFTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-19(4)21(23)17(2)18(3)22(20)24/h5,8-10,13-16H2,1-4H3.
What are the key properties of 2,3,5-trimethyl-6-trideca-5,10-diynylcyclohexa-2,5-diene-1,4-dione?
2,3,5-trimethyl-6-trideca-5,10-diynylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 324.46 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trimethyl-6-trideca-5,10-diynylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 118284086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).