2-(3-hydroxycyclohexyl)-5-(2-methyloctan-2-yl)cyclohexa-2,5-diene-1,4-dione

C21H32O3 — CID 91691886

IUPAC2-(3-hydroxycyclohexyl)-5-(2-methyloctan-2-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCC(C)(C)C1=CC(=O)C(C2CCCC(O)C2)=CC1=O
InChIInChI=1S/C21H32O3/c1-4-5-6-7-11-21(2,3)18-14-19(23)17(13-20(18)24)15-9-8-10-16(22)12-15/h13-16,22H,4-12H2,1-3H3
InChIKeyHJSQDMFICBAVFK-UHFFFAOYSA-N
MW332.48 g/mol
LogP4.54
Rot. Bonds7

About 2-(3-hydroxycyclohexyl)-5-(2-methyloctan-2-yl)cyclohexa-2,5-diene-1,4-dione

2-(3-hydroxycyclohexyl)-5-(2-methyloctan-2-yl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 91691886) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is 2-(3-hydroxycyclohexyl)-5-(2-methyloctan-2-yl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(3-hydroxycyclohexyl)-5-(2-methyloctan-2-yl)cyclohexa-2,5-diene-1,4-dione
PubChem CID91691886
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name2-(3-hydroxycyclohexyl)-5-(2-methyloctan-2-yl)cyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCC(C)(C)C1=CC(=O)C(C2CCCC(O)C2)=CC1=O
InChIInChI=1S/C21H32O3/c1-4-5-6-7-11-21(2,3)18-14-19(23)17(13-20(18)24)15-9-8-10-16(22)12-15/h13-16,22H,4-12H2,1-3H3
InChIKeyHJSQDMFICBAVFK-UHFFFAOYSA-N
XLogP4.54
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 54.54
H-Bond Donors ≤ 51
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-(3-hydroxycyclohexyl)-5-(2-methyloctan-2-yl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(3-hydroxycyclohexyl)-5-(2-methyloctan-2-yl)cyclohexa-2,5-diene-1,4-dione (CID 91691886) is 2-(3-hydroxycyclohexyl)-5-(2-methyloctan-2-yl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(3-hydroxycyclohexyl)-5-(2-methyloctan-2-yl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(3-hydroxycyclohexyl)-5-(2-methyloctan-2-yl)cyclohexa-2,5-diene-1,4-dione is CCCCCCC(C)(C)C1=CC(=O)C(C2CCCC(O)C2)=CC1=O.
What is the InChIKey of 2-(3-hydroxycyclohexyl)-5-(2-methyloctan-2-yl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is HJSQDMFICBAVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O3/c1-4-5-6-7-11-21(2,3)18-14-19(23)17(13-20(18)24)15-9-8-10-16(22)12-15/h13-16,22H,4-12H2,1-3H3.
What are the key properties of 2-(3-hydroxycyclohexyl)-5-(2-methyloctan-2-yl)cyclohexa-2,5-diene-1,4-dione?
2-(3-hydroxycyclohexyl)-5-(2-methyloctan-2-yl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 332.48 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxycyclohexyl)-5-(2-methyloctan-2-yl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 91691886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).