5-butyl-3-methoxy-2-phenylcyclohexa-2,5-diene-1,4-dione

C17H18O3 — CID 134924077

IUPAC5-butyl-3-methoxy-2-phenylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCC1=CC(=O)C(c2ccccc2)=C(OC)C1=O
InChIInChI=1S/C17H18O3/c1-3-4-8-13-11-14(18)15(17(20-2)16(13)19)12-9-6-5-7-10-12/h5-7,9-11H,3-4,8H2,1-2H3
InChIKeyRQVKRNUVGSXPHC-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.31
Rot. Bonds5

About 5-butyl-3-methoxy-2-phenylcyclohexa-2,5-diene-1,4-dione

5-butyl-3-methoxy-2-phenylcyclohexa-2,5-diene-1,4-dione (PubChem CID 134924077) has the molecular formula C17H18O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is 5-butyl-3-methoxy-2-phenylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name5-butyl-3-methoxy-2-phenylcyclohexa-2,5-diene-1,4-dione
PubChem CID134924077
Molecular FormulaC17H18O3
Molecular Weight270.33 g/mol
Exact Mass270.13
IUPAC Name5-butyl-3-methoxy-2-phenylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCC1=CC(=O)C(c2ccccc2)=C(OC)C1=O
InChIInChI=1S/C17H18O3/c1-3-4-8-13-11-14(18)15(17(20-2)16(13)19)12-9-6-5-7-10-12/h5-7,9-11H,3-4,8H2,1-2H3
InChIKeyRQVKRNUVGSXPHC-UHFFFAOYSA-N
XLogP3.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.31
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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Related Compounds

3,5-dibutyl-2-phenylcyclohexa-2,5-diene-1,4-dione
CID 10357232
5-butyl-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione
CID 24973737
2-hexylnaphthalene-1,4-dione
CID 14200725
2-heptylnaphthalene-1,4-dione
CID 3016258
2,3,5-tributylcyclohexa-2,5-diene-1,4-dione
CID 141075230
4-methoxy-2,3-diphenylcyclopenta-2,4-dien-1-one
CID 14226957
2-butyl-6-methoxycyclohexa-2,5-diene-1,4-dione
CID 3017085
2-heptyl-5-methoxynaphthalene-1,4-dione
CID 86065569
2-butyl-5,7-dimethoxynaphthalene-1,4-dione
CID 10683720
2-(2-hydroxyphenyl)-3-methoxy-5-phenylcyclohexa-2,5-diene-1,4-dione
CID 132524293
2,5-dipentylcyclohexa-2,5-diene-1,4-dione
CID 11149332
2-decyl-5-methoxycyclohexa-2,5-diene-1,4-dione
CID 15091458

Frequently Asked Questions

What is the IUPAC name of 5-butyl-3-methoxy-2-phenylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 5-butyl-3-methoxy-2-phenylcyclohexa-2,5-diene-1,4-dione (CID 134924077) is 5-butyl-3-methoxy-2-phenylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 5-butyl-3-methoxy-2-phenylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 5-butyl-3-methoxy-2-phenylcyclohexa-2,5-diene-1,4-dione is CCCCC1=CC(=O)C(c2ccccc2)=C(OC)C1=O.
What is the InChIKey of 5-butyl-3-methoxy-2-phenylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is RQVKRNUVGSXPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3/c1-3-4-8-13-11-14(18)15(17(20-2)16(13)19)12-9-6-5-7-10-12/h5-7,9-11H,3-4,8H2,1-2H3.
What are the key properties of 5-butyl-3-methoxy-2-phenylcyclohexa-2,5-diene-1,4-dione?
5-butyl-3-methoxy-2-phenylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 270.33 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-3-methoxy-2-phenylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 134924077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).