2-methoxy-6-undecylcyclohexa-2,5-diene-1,4-dione

C18H28O3 — CID 44559530

IUPAC2-methoxy-6-undecylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCCCCCC1=CC(=O)C=C(OC)C1=O
InChIInChI=1S/C18H28O3/c1-3-4-5-6-7-8-9-10-11-12-15-13-16(19)14-17(21-2)18(15)20/h13-14H,3-12H2,1-2H3
InChIKeyLRYVDYNQYBMNJP-UHFFFAOYSA-N
MW292.42 g/mol
LogP4.52
Rot. Bonds11

About 2-methoxy-6-undecylcyclohexa-2,5-diene-1,4-dione

2-methoxy-6-undecylcyclohexa-2,5-diene-1,4-dione (PubChem CID 44559530) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is 2-methoxy-6-undecylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-methoxy-6-undecylcyclohexa-2,5-diene-1,4-dione
PubChem CID44559530
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name2-methoxy-6-undecylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCCCCCC1=CC(=O)C=C(OC)C1=O
InChIInChI=1S/C18H28O3/c1-3-4-5-6-7-8-9-10-11-12-15-13-16(19)14-17(21-2)18(15)20/h13-14H,3-12H2,1-2H3
InChIKeyLRYVDYNQYBMNJP-UHFFFAOYSA-N
XLogP4.52
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methoxy-6-undecylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-methoxy-6-undecylcyclohexa-2,5-diene-1,4-dione (CID 44559530) is 2-methoxy-6-undecylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-methoxy-6-undecylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-methoxy-6-undecylcyclohexa-2,5-diene-1,4-dione is CCCCCCCCCCCC1=CC(=O)C=C(OC)C1=O.
What is the InChIKey of 2-methoxy-6-undecylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is LRYVDYNQYBMNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3/c1-3-4-5-6-7-8-9-10-11-12-15-13-16(19)14-17(21-2)18(15)20/h13-14H,3-12H2,1-2H3.
What are the key properties of 2-methoxy-6-undecylcyclohexa-2,5-diene-1,4-dione?
2-methoxy-6-undecylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 292.42 g/mol, XLogP of 4.52, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-undecylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 44559530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).