2-decyl-5-methoxycyclohexa-2,5-diene-1,4-dione

C17H26O3 — CID 15091458

IUPAC2-decyl-5-methoxycyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCCCCC1=CC(=O)C(OC)=CC1=O
InChIInChI=1S/C17H26O3/c1-3-4-5-6-7-8-9-10-11-14-12-16(19)17(20-2)13-15(14)18/h12-13H,3-11H2,1-2H3
InChIKeyRDGYMNWNTDUQTK-UHFFFAOYSA-N
MW278.39 g/mol
LogP4.13
Rot. Bonds10

About 2-decyl-5-methoxycyclohexa-2,5-diene-1,4-dione

2-decyl-5-methoxycyclohexa-2,5-diene-1,4-dione (PubChem CID 15091458) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is 2-decyl-5-methoxycyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-decyl-5-methoxycyclohexa-2,5-diene-1,4-dione
PubChem CID15091458
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name2-decyl-5-methoxycyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCCCCC1=CC(=O)C(OC)=CC1=O
InChIInChI=1S/C17H26O3/c1-3-4-5-6-7-8-9-10-11-14-12-16(19)17(20-2)13-15(14)18/h12-13H,3-11H2,1-2H3
InChIKeyRDGYMNWNTDUQTK-UHFFFAOYSA-N
XLogP4.13
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 54.13
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-decyl-5-methoxycyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-decyl-5-methoxycyclohexa-2,5-diene-1,4-dione (CID 15091458) is 2-decyl-5-methoxycyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-decyl-5-methoxycyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-decyl-5-methoxycyclohexa-2,5-diene-1,4-dione is CCCCCCCCCCC1=CC(=O)C(OC)=CC1=O.
What is the InChIKey of 2-decyl-5-methoxycyclohexa-2,5-diene-1,4-dione?
The InChIKey is RDGYMNWNTDUQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-3-4-5-6-7-8-9-10-11-14-12-16(19)17(20-2)13-15(14)18/h12-13H,3-11H2,1-2H3.
What are the key properties of 2-decyl-5-methoxycyclohexa-2,5-diene-1,4-dione?
2-decyl-5-methoxycyclohexa-2,5-diene-1,4-dione has a molecular weight of 278.39 g/mol, XLogP of 4.13, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decyl-5-methoxycyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 15091458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).