2-(10-hydroxydeca-5,8-diynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

C19H22O3 — CID 73388775

IUPAC2-(10-hydroxydeca-5,8-diynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CCCCC#CCC#CCO)=C(C)C1=O
InChIInChI=1S/C19H22O3/c1-14-15(2)19(22)17(16(3)18(14)21)12-10-8-6-4-5-7-9-11-13-20/h20H,6-8,10,12-13H2,1-3H3
InChIKeyUJXWAYSLVBVFQH-UHFFFAOYSA-N
MW298.38 g/mol
LogP2.74
Rot. Bonds4

About 2-(10-hydroxydeca-5,8-diynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

2-(10-hydroxydeca-5,8-diynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (PubChem CID 73388775) has the molecular formula C19H22O3 and a molecular weight of 298.38 g/mol. Its IUPAC name is 2-(10-hydroxydeca-5,8-diynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(10-hydroxydeca-5,8-diynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
PubChem CID73388775
Molecular FormulaC19H22O3
Molecular Weight298.38 g/mol
Exact Mass298.16
IUPAC Name2-(10-hydroxydeca-5,8-diynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CCCCC#CCC#CCO)=C(C)C1=O
InChIInChI=1S/C19H22O3/c1-14-15(2)19(22)17(16(3)18(14)21)12-10-8-6-4-5-7-9-11-13-20/h20H,6-8,10,12-13H2,1-3H3
InChIKeyUJXWAYSLVBVFQH-UHFFFAOYSA-N
XLogP2.74
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.74
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-(10-hydroxydeca-5,8-diynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(10-hydroxydeca-5,8-diynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (CID 73388775) is 2-(10-hydroxydeca-5,8-diynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(10-hydroxydeca-5,8-diynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(10-hydroxydeca-5,8-diynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is CC1=C(C)C(=O)C(CCCCC#CCC#CCO)=C(C)C1=O.
What is the InChIKey of 2-(10-hydroxydeca-5,8-diynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is UJXWAYSLVBVFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O3/c1-14-15(2)19(22)17(16(3)18(14)21)12-10-8-6-4-5-7-9-11-13-20/h20H,6-8,10,12-13H2,1-3H3.
What are the key properties of 2-(10-hydroxydeca-5,8-diynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
2-(10-hydroxydeca-5,8-diynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 298.38 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(10-hydroxydeca-5,8-diynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 73388775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).