2-(7-hydroxyhepta-2,5-diynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

C16H16O3 — CID 170534157

IUPAC2-(7-hydroxyhepta-2,5-diynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CC#CCC#CCO)=C(C)C1=O
InChIInChI=1S/C16H16O3/c1-11-12(2)16(19)14(13(3)15(11)18)9-7-5-4-6-8-10-17/h17H,4,9-10H2,1-3H3
InChIKeyYQJRBLMVVLAFFS-UHFFFAOYSA-N
MW256.30 g/mol
LogP1.57
Rot. Bonds1

About 2-(7-hydroxyhepta-2,5-diynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

2-(7-hydroxyhepta-2,5-diynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (PubChem CID 170534157) has the molecular formula C16H16O3 and a molecular weight of 256.30 g/mol. Its IUPAC name is 2-(7-hydroxyhepta-2,5-diynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(7-hydroxyhepta-2,5-diynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
PubChem CID170534157
Molecular FormulaC16H16O3
Molecular Weight256.30 g/mol
Exact Mass256.11
IUPAC Name2-(7-hydroxyhepta-2,5-diynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CC#CCC#CCO)=C(C)C1=O
InChIInChI=1S/C16H16O3/c1-11-12(2)16(19)14(13(3)15(11)18)9-7-5-4-6-8-10-17/h17H,4,9-10H2,1-3H3
InChIKeyYQJRBLMVVLAFFS-UHFFFAOYSA-N
XLogP1.57
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', '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-(7-hydroxyhepta-2,5-diynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(7-hydroxyhepta-2,5-diynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (CID 170534157) is 2-(7-hydroxyhepta-2,5-diynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(7-hydroxyhepta-2,5-diynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(7-hydroxyhepta-2,5-diynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is CC1=C(C)C(=O)C(CC#CCC#CCO)=C(C)C1=O.
What is the InChIKey of 2-(7-hydroxyhepta-2,5-diynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is YQJRBLMVVLAFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3/c1-11-12(2)16(19)14(13(3)15(11)18)9-7-5-4-6-8-10-17/h17H,4,9-10H2,1-3H3.
What are the key properties of 2-(7-hydroxyhepta-2,5-diynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
2-(7-hydroxyhepta-2,5-diynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 256.30 g/mol, XLogP of 1.57, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-hydroxyhepta-2,5-diynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 170534157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).