5-butyl-3-ethenyl-2-methoxycyclohexa-2,5-diene-1,4-dione

C13H16O3 — CID 101036806

IUPAC5-butyl-3-ethenyl-2-methoxycyclohexa-2,5-diene-1,4-dione
SMILESC=CC1=C(OC)C(=O)C=C(CCCC)C1=O
InChIInChI=1S/C13H16O3/c1-4-6-7-9-8-11(14)13(16-3)10(5-2)12(9)15/h5,8H,2,4,6-7H2,1,3H3
InChIKeyUUJDCMRHTSOLTF-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.34
Rot. Bonds5

About 5-butyl-3-ethenyl-2-methoxycyclohexa-2,5-diene-1,4-dione

5-butyl-3-ethenyl-2-methoxycyclohexa-2,5-diene-1,4-dione (PubChem CID 101036806) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 5-butyl-3-ethenyl-2-methoxycyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name5-butyl-3-ethenyl-2-methoxycyclohexa-2,5-diene-1,4-dione
PubChem CID101036806
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name5-butyl-3-ethenyl-2-methoxycyclohexa-2,5-diene-1,4-dione
SMILESC=CC1=C(OC)C(=O)C=C(CCCC)C1=O
InChIInChI=1S/C13H16O3/c1-4-6-7-9-8-11(14)13(16-3)10(5-2)12(9)15/h5,8H,2,4,6-7H2,1,3H3
InChIKeyUUJDCMRHTSOLTF-UHFFFAOYSA-N
XLogP2.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-3-ethenyl-2-methoxycyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 5-butyl-3-ethenyl-2-methoxycyclohexa-2,5-diene-1,4-dione (CID 101036806) is 5-butyl-3-ethenyl-2-methoxycyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 5-butyl-3-ethenyl-2-methoxycyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 5-butyl-3-ethenyl-2-methoxycyclohexa-2,5-diene-1,4-dione is C=CC1=C(OC)C(=O)C=C(CCCC)C1=O.
What is the InChIKey of 5-butyl-3-ethenyl-2-methoxycyclohexa-2,5-diene-1,4-dione?
The InChIKey is UUJDCMRHTSOLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-4-6-7-9-8-11(14)13(16-3)10(5-2)12(9)15/h5,8H,2,4,6-7H2,1,3H3.
What are the key properties of 5-butyl-3-ethenyl-2-methoxycyclohexa-2,5-diene-1,4-dione?
5-butyl-3-ethenyl-2-methoxycyclohexa-2,5-diene-1,4-dione has a molecular weight of 220.27 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-3-ethenyl-2-methoxycyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 101036806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).