5-butyl-3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)cyclohexa-2,5-diene-1,4-dione

C17H22O3 — CID 144945863

IUPAC5-butyl-3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCCCCC1=CC(=O)C(C2C=C(C)CCC2)=C(O)C1=O
InChIInChI=1S/C17H22O3/c1-3-4-7-13-10-14(18)15(17(20)16(13)19)12-8-5-6-11(2)9-12/h9-10,12,20H,3-8H2,1-2H3
InChIKeyQGADXNKDIMYXMX-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.81
Rot. Bonds4

About 5-butyl-3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)cyclohexa-2,5-diene-1,4-dione

5-butyl-3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 144945863) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is 5-butyl-3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name5-butyl-3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)cyclohexa-2,5-diene-1,4-dione
PubChem CID144945863
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name5-butyl-3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCCCCC1=CC(=O)C(C2C=C(C)CCC2)=C(O)C1=O
InChIInChI=1S/C17H22O3/c1-3-4-7-13-10-14(18)15(17(20)16(13)19)12-8-5-6-11(2)9-12/h9-10,12,20H,3-8H2,1-2H3
InChIKeyQGADXNKDIMYXMX-UHFFFAOYSA-N
XLogP3.81
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 5-butyl-3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)cyclohexa-2,5-diene-1,4-dione (CID 144945863) is 5-butyl-3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 5-butyl-3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 5-butyl-3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)cyclohexa-2,5-diene-1,4-dione is CCCCC1=CC(=O)C(C2C=C(C)CCC2)=C(O)C1=O.
What is the InChIKey of 5-butyl-3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is QGADXNKDIMYXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3/c1-3-4-7-13-10-14(18)15(17(20)16(13)19)12-8-5-6-11(2)9-12/h9-10,12,20H,3-8H2,1-2H3.
What are the key properties of 5-butyl-3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)cyclohexa-2,5-diene-1,4-dione?
5-butyl-3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 274.36 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-3-hydroxy-2-(3-methylcyclohex-2-en-1-yl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 144945863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).