2,3,5-trimethyl-6-nonylcyclohexa-2,5-diene-1,4-dione

C18H28O2 — CID 46174641

IUPAC2,3,5-trimethyl-6-nonylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCCCC1=C(C)C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C18H28O2/c1-5-6-7-8-9-10-11-12-16-15(4)17(19)13(2)14(3)18(16)20/h5-12H2,1-4H3
InChIKeyIJWAQTHZBDBIID-UHFFFAOYSA-N
MW276.42 g/mol
LogP4.93
Rot. Bonds8

About 2,3,5-trimethyl-6-nonylcyclohexa-2,5-diene-1,4-dione

2,3,5-trimethyl-6-nonylcyclohexa-2,5-diene-1,4-dione (PubChem CID 46174641) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is 2,3,5-trimethyl-6-nonylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,3,5-trimethyl-6-nonylcyclohexa-2,5-diene-1,4-dione
PubChem CID46174641
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name2,3,5-trimethyl-6-nonylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCCCC1=C(C)C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C18H28O2/c1-5-6-7-8-9-10-11-12-16-15(4)17(19)13(2)14(3)18(16)20/h5-12H2,1-4H3
InChIKeyIJWAQTHZBDBIID-UHFFFAOYSA-N
XLogP4.93
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 54.93
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'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,5-trimethyl-6-nonylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,3,5-trimethyl-6-nonylcyclohexa-2,5-diene-1,4-dione (CID 46174641) is 2,3,5-trimethyl-6-nonylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,3,5-trimethyl-6-nonylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,3,5-trimethyl-6-nonylcyclohexa-2,5-diene-1,4-dione is CCCCCCCCCC1=C(C)C(=O)C(C)=C(C)C1=O.
What is the InChIKey of 2,3,5-trimethyl-6-nonylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is IJWAQTHZBDBIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2/c1-5-6-7-8-9-10-11-12-16-15(4)17(19)13(2)14(3)18(16)20/h5-12H2,1-4H3.
What are the key properties of 2,3,5-trimethyl-6-nonylcyclohexa-2,5-diene-1,4-dione?
2,3,5-trimethyl-6-nonylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 276.42 g/mol, XLogP of 4.93, 8 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-nonylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 46174641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).