2-(3-hydroxy-3-methylbutyl)-5,6-dimethyl-3-(3-methylbutyl)cyclohexa-2,5-diene-1,4-dione

C18H28O3 — CID 24751760

IUPAC2-(3-hydroxy-3-methylbutyl)-5,6-dimethyl-3-(3-methylbutyl)cyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CCC(C)(C)O)=C(CCC(C)C)C1=O
InChIInChI=1S/C18H28O3/c1-11(2)7-8-14-15(9-10-18(5,6)21)17(20)13(4)12(3)16(14)19/h11,21H,7-10H2,1-6H3
InChIKeyQJEWTMDACSBGLT-UHFFFAOYSA-N
MW292.42 g/mol
LogP3.76
Rot. Bonds6

About 2-(3-hydroxy-3-methylbutyl)-5,6-dimethyl-3-(3-methylbutyl)cyclohexa-2,5-diene-1,4-dione

2-(3-hydroxy-3-methylbutyl)-5,6-dimethyl-3-(3-methylbutyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 24751760) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is 2-(3-hydroxy-3-methylbutyl)-5,6-dimethyl-3-(3-methylbutyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(3-hydroxy-3-methylbutyl)-5,6-dimethyl-3-(3-methylbutyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID24751760
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name2-(3-hydroxy-3-methylbutyl)-5,6-dimethyl-3-(3-methylbutyl)cyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CCC(C)(C)O)=C(CCC(C)C)C1=O
InChIInChI=1S/C18H28O3/c1-11(2)7-8-14-15(9-10-18(5,6)21)17(20)13(4)12(3)16(14)19/h11,21H,7-10H2,1-6H3
InChIKeyQJEWTMDACSBGLT-UHFFFAOYSA-N
XLogP3.76
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 53.76
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-3-methylbutyl)-5,6-dimethyl-3-(3-methylbutyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(3-hydroxy-3-methylbutyl)-5,6-dimethyl-3-(3-methylbutyl)cyclohexa-2,5-diene-1,4-dione (CID 24751760) is 2-(3-hydroxy-3-methylbutyl)-5,6-dimethyl-3-(3-methylbutyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(3-hydroxy-3-methylbutyl)-5,6-dimethyl-3-(3-methylbutyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(3-hydroxy-3-methylbutyl)-5,6-dimethyl-3-(3-methylbutyl)cyclohexa-2,5-diene-1,4-dione is CC1=C(C)C(=O)C(CCC(C)(C)O)=C(CCC(C)C)C1=O.
What is the InChIKey of 2-(3-hydroxy-3-methylbutyl)-5,6-dimethyl-3-(3-methylbutyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is QJEWTMDACSBGLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3/c1-11(2)7-8-14-15(9-10-18(5,6)21)17(20)13(4)12(3)16(14)19/h11,21H,7-10H2,1-6H3.
What are the key properties of 2-(3-hydroxy-3-methylbutyl)-5,6-dimethyl-3-(3-methylbutyl)cyclohexa-2,5-diene-1,4-dione?
2-(3-hydroxy-3-methylbutyl)-5,6-dimethyl-3-(3-methylbutyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 292.42 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-3-methylbutyl)-5,6-dimethyl-3-(3-methylbutyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 24751760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).