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

C22H36O3 — CID 71345494

IUPAC2-methoxy-6-pentadecylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCCCCCCCCCC1=CC(=O)C=C(OC)C1=O
InChIInChI=1S/C22H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-17-20(23)18-21(25-2)22(19)24/h17-18H,3-16H2,1-2H3
InChIKeyMQOUTWWGQSEUCT-UHFFFAOYSA-N
MW348.53 g/mol
LogP6.08
Rot. Bonds15

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

2-methoxy-6-pentadecylcyclohexa-2,5-diene-1,4-dione (PubChem CID 71345494) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is 2-methoxy-6-pentadecylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-methoxy-6-pentadecylcyclohexa-2,5-diene-1,4-dione
PubChem CID71345494
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Name2-methoxy-6-pentadecylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCCCCCCCCCC1=CC(=O)C=C(OC)C1=O
InChIInChI=1S/C22H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-17-20(23)18-21(25-2)22(19)24/h17-18H,3-16H2,1-2H3
InChIKeyMQOUTWWGQSEUCT-UHFFFAOYSA-N
XLogP6.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.53
LogP ≤ 56.08
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-pentadecylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-methoxy-6-pentadecylcyclohexa-2,5-diene-1,4-dione (CID 71345494) is 2-methoxy-6-pentadecylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-methoxy-6-pentadecylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-methoxy-6-pentadecylcyclohexa-2,5-diene-1,4-dione is CCCCCCCCCCCCCCCC1=CC(=O)C=C(OC)C1=O.
What is the InChIKey of 2-methoxy-6-pentadecylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is MQOUTWWGQSEUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-17-20(23)18-21(25-2)22(19)24/h17-18H,3-16H2,1-2H3.
What are the key properties of 2-methoxy-6-pentadecylcyclohexa-2,5-diene-1,4-dione?
2-methoxy-6-pentadecylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 348.53 g/mol, XLogP of 6.08, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-pentadecylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 71345494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).