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

C13H18O3 — CID 15864844

IUPAC2-hexyl-5-methoxycyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCC1=CC(=O)C(OC)=CC1=O
InChIInChI=1S/C13H18O3/c1-3-4-5-6-7-10-8-12(15)13(16-2)9-11(10)14/h8-9H,3-7H2,1-2H3
InChIKeyNQIXEGMCNAAZNW-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.57
Rot. Bonds6

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

2-hexyl-5-methoxycyclohexa-2,5-diene-1,4-dione (PubChem CID 15864844) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 2-hexyl-5-methoxycyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-hexyl-5-methoxycyclohexa-2,5-diene-1,4-dione
PubChem CID15864844
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name2-hexyl-5-methoxycyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCC1=CC(=O)C(OC)=CC1=O
InChIInChI=1S/C13H18O3/c1-3-4-5-6-7-10-8-12(15)13(16-2)9-11(10)14/h8-9H,3-7H2,1-2H3
InChIKeyNQIXEGMCNAAZNW-UHFFFAOYSA-N
XLogP2.57
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.57
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-hexyl-5-methoxycyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-hexyl-5-methoxycyclohexa-2,5-diene-1,4-dione (CID 15864844) is 2-hexyl-5-methoxycyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-hexyl-5-methoxycyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-hexyl-5-methoxycyclohexa-2,5-diene-1,4-dione is CCCCCCC1=CC(=O)C(OC)=CC1=O.
What is the InChIKey of 2-hexyl-5-methoxycyclohexa-2,5-diene-1,4-dione?
The InChIKey is NQIXEGMCNAAZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-3-4-5-6-7-10-8-12(15)13(16-2)9-11(10)14/h8-9H,3-7H2,1-2H3.
What are the key properties of 2-hexyl-5-methoxycyclohexa-2,5-diene-1,4-dione?
2-hexyl-5-methoxycyclohexa-2,5-diene-1,4-dione has a molecular weight of 222.28 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-5-methoxycyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 15864844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).