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

C15H22O4 — CID 12881470

IUPAC2-(1,6-dihydroxyhexyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(C(O)CCCCCO)=C(C)C1=O
InChIInChI=1S/C15H22O4/c1-9-10(2)15(19)13(11(3)14(9)18)12(17)7-5-4-6-8-16/h12,16-17H,4-8H2,1-3H3
InChIKeyZQMSLKUEDSEODW-UHFFFAOYSA-N
MW266.34 g/mol
LogP1.70
Rot. Bonds6

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

2-(1,6-dihydroxyhexyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (PubChem CID 12881470) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is 2-(1,6-dihydroxyhexyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(1,6-dihydroxyhexyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
PubChem CID12881470
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name2-(1,6-dihydroxyhexyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(C(O)CCCCCO)=C(C)C1=O
InChIInChI=1S/C15H22O4/c1-9-10(2)15(19)13(11(3)14(9)18)12(17)7-5-4-6-8-16/h12,16-17H,4-8H2,1-3H3
InChIKeyZQMSLKUEDSEODW-UHFFFAOYSA-N
XLogP1.70
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(1,6-dihydroxyhexyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(1,6-dihydroxyhexyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (CID 12881470) is 2-(1,6-dihydroxyhexyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(1,6-dihydroxyhexyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(1,6-dihydroxyhexyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is CC1=C(C)C(=O)C(C(O)CCCCCO)=C(C)C1=O.
What is the InChIKey of 2-(1,6-dihydroxyhexyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is ZQMSLKUEDSEODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4/c1-9-10(2)15(19)13(11(3)14(9)18)12(17)7-5-4-6-8-16/h12,16-17H,4-8H2,1-3H3.
What are the key properties of 2-(1,6-dihydroxyhexyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
2-(1,6-dihydroxyhexyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 266.34 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,6-dihydroxyhexyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 12881470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).