2-(6-hydroxyhexyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

C15H22O3 — CID 12906158

IUPAC2-(6-hydroxyhexyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CCCCCCO)=C(C)C1=O
InChIInChI=1S/C15H22O3/c1-10-11(2)15(18)13(12(3)14(10)17)8-6-4-5-7-9-16/h16H,4-9H2,1-3H3
InChIKeyCHKYMIHNCJOREQ-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.73
Rot. Bonds6

About 2-(6-hydroxyhexyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

2-(6-hydroxyhexyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (PubChem CID 12906158) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 2-(6-hydroxyhexyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(6-hydroxyhexyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
PubChem CID12906158
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name2-(6-hydroxyhexyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CCCCCCO)=C(C)C1=O
InChIInChI=1S/C15H22O3/c1-10-11(2)15(18)13(12(3)14(10)17)8-6-4-5-7-9-16/h16H,4-9H2,1-3H3
InChIKeyCHKYMIHNCJOREQ-UHFFFAOYSA-N
XLogP2.73
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.73
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-(6-hydroxyhexyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(6-hydroxyhexyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (CID 12906158) is 2-(6-hydroxyhexyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(6-hydroxyhexyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(6-hydroxyhexyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is CC1=C(C)C(=O)C(CCCCCCO)=C(C)C1=O.
What is the InChIKey of 2-(6-hydroxyhexyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is CHKYMIHNCJOREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-10-11(2)15(18)13(12(3)14(10)17)8-6-4-5-7-9-16/h16H,4-9H2,1-3H3.
What are the key properties of 2-(6-hydroxyhexyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
2-(6-hydroxyhexyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 250.34 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-hydroxyhexyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 12906158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).