2,3-dimethoxy-5-methyl-6-nonylcyclohexa-2,5-diene-1,4-dione

C18H28O4 — CID 15294745

IUPAC2,3-dimethoxy-5-methyl-6-nonylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCCCC1=C(C)C(=O)C(OC)=C(OC)C1=O
InChIInChI=1S/C18H28O4/c1-5-6-7-8-9-10-11-12-14-13(2)15(19)17(21-3)18(22-4)16(14)20/h5-12H2,1-4H3
InChIKeyWCPNEVGRQYNKIB-UHFFFAOYSA-N
MW308.42 g/mol
LogP4.10
Rot. Bonds10

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

2,3-dimethoxy-5-methyl-6-nonylcyclohexa-2,5-diene-1,4-dione (PubChem CID 15294745) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is 2,3-dimethoxy-5-methyl-6-nonylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,3-dimethoxy-5-methyl-6-nonylcyclohexa-2,5-diene-1,4-dione
PubChem CID15294745
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Name2,3-dimethoxy-5-methyl-6-nonylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCCCC1=C(C)C(=O)C(OC)=C(OC)C1=O
InChIInChI=1S/C18H28O4/c1-5-6-7-8-9-10-11-12-14-13(2)15(19)17(21-3)18(22-4)16(14)20/h5-12H2,1-4H3
InChIKeyWCPNEVGRQYNKIB-UHFFFAOYSA-N
XLogP4.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-dimethoxy-5-methyl-6-nonylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,3-dimethoxy-5-methyl-6-nonylcyclohexa-2,5-diene-1,4-dione (CID 15294745) is 2,3-dimethoxy-5-methyl-6-nonylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,3-dimethoxy-5-methyl-6-nonylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,3-dimethoxy-5-methyl-6-nonylcyclohexa-2,5-diene-1,4-dione is CCCCCCCCCC1=C(C)C(=O)C(OC)=C(OC)C1=O.
What is the InChIKey of 2,3-dimethoxy-5-methyl-6-nonylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is WCPNEVGRQYNKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O4/c1-5-6-7-8-9-10-11-12-14-13(2)15(19)17(21-3)18(22-4)16(14)20/h5-12H2,1-4H3.
What are the key properties of 2,3-dimethoxy-5-methyl-6-nonylcyclohexa-2,5-diene-1,4-dione?
2,3-dimethoxy-5-methyl-6-nonylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 308.42 g/mol, XLogP of 4.10, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-5-methyl-6-nonylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 15294745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).