2-(12-hydroxydodeca-5,8-diynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

C21H26O3 — CID 73388402

IUPAC2-(12-hydroxydodeca-5,8-diynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CCCCC#CCC#CCCCO)=C(C)C1=O
InChIInChI=1S/C21H26O3/c1-16-17(2)21(24)19(18(3)20(16)23)14-12-10-8-6-4-5-7-9-11-13-15-22/h22H,5,8,10-15H2,1-3H3
InChIKeyGVZVAFKQMKOVLO-UHFFFAOYSA-N
MW326.44 g/mol
LogP3.52
Rot. Bonds6

About 2-(12-hydroxydodeca-5,8-diynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

2-(12-hydroxydodeca-5,8-diynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (PubChem CID 73388402) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is 2-(12-hydroxydodeca-5,8-diynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(12-hydroxydodeca-5,8-diynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
PubChem CID73388402
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name2-(12-hydroxydodeca-5,8-diynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CCCCC#CCC#CCCCO)=C(C)C1=O
InChIInChI=1S/C21H26O3/c1-16-17(2)21(24)19(18(3)20(16)23)14-12-10-8-6-4-5-7-9-11-13-15-22/h22H,5,8,10-15H2,1-3H3
InChIKeyGVZVAFKQMKOVLO-UHFFFAOYSA-N
XLogP3.52
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 53.52
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(12-hydroxydodeca-5,8-diynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(12-hydroxydodeca-5,8-diynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (CID 73388402) is 2-(12-hydroxydodeca-5,8-diynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(12-hydroxydodeca-5,8-diynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(12-hydroxydodeca-5,8-diynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is CC1=C(C)C(=O)C(CCCCC#CCC#CCCCO)=C(C)C1=O.
What is the InChIKey of 2-(12-hydroxydodeca-5,8-diynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is GVZVAFKQMKOVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3/c1-16-17(2)21(24)19(18(3)20(16)23)14-12-10-8-6-4-5-7-9-11-13-15-22/h22H,5,8,10-15H2,1-3H3.
What are the key properties of 2-(12-hydroxydodeca-5,8-diynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
2-(12-hydroxydodeca-5,8-diynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 326.44 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(12-hydroxydodeca-5,8-diynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 73388402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).