2-(11-hydroxyundeca-4,9-diynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

C20H24O3 — CID 20604861

IUPAC2-(11-hydroxyundeca-4,9-diynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CCCC#CCCCC#CCO)=C(C)C1=O
InChIInChI=1S/C20H24O3/c1-15-16(2)20(23)18(17(3)19(15)22)13-11-9-7-5-4-6-8-10-12-14-21/h21H,4,6,8-9,11,13-14H2,1-3H3
InChIKeyQQANPJHNPUWPHB-UHFFFAOYSA-N
MW312.41 g/mol
LogP3.13
Rot. Bonds5

About 2-(11-hydroxyundeca-4,9-diynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

2-(11-hydroxyundeca-4,9-diynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (PubChem CID 20604861) has the molecular formula C20H24O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is 2-(11-hydroxyundeca-4,9-diynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(11-hydroxyundeca-4,9-diynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
PubChem CID20604861
Molecular FormulaC20H24O3
Molecular Weight312.41 g/mol
Exact Mass312.17
IUPAC Name2-(11-hydroxyundeca-4,9-diynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(CCCC#CCCCC#CCO)=C(C)C1=O
InChIInChI=1S/C20H24O3/c1-15-16(2)20(23)18(17(3)19(15)22)13-11-9-7-5-4-6-8-10-12-14-21/h21H,4,6,8-9,11,13-14H2,1-3H3
InChIKeyQQANPJHNPUWPHB-UHFFFAOYSA-N
XLogP3.13
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.13
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'}

Analyze 2-(11-hydroxyundeca-4,9-diynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione with MolForge

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Related Compounds

Docebenone
CID 1967
AA 1777
CID 146153
2-(10-Hydroxydec-5-ynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
CID 13187544
2-[(3E,7E)-13-hydroxy-7-methyltrideca-3,7-dien-11-ynyl]-3-methylcyclopent-2-en-1-one
CID 20349912
2-(9-Hydroxynon-5-ynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
CID 20495947
2-(13-Hydroxy-7-methyltrideca-3,7-dien-11-ynyl)-3-methylcyclopent-2-en-1-one
CID 53655954
2-(12-Hydroxydodeca-5,8-diynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
CID 73388402
2-(10-Hydroxydeca-5,8-diynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
CID 73388775
2-(11-Hydroxyundeca-5,8-diynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
CID 73388777
2-Dodeca-4,9-diynyl-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
CID 90224703
2,3,5-Trimethyl-6-trideca-5,10-diynylcyclohexa-2,5-diene-1,4-dione
CID 118284086
2-(3-Hydroxyprop-1-ynyl)-3-methylcyclopent-2-en-1-one
CID 121286795

Frequently Asked Questions

What is the IUPAC name of 2-(11-hydroxyundeca-4,9-diynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(11-hydroxyundeca-4,9-diynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (CID 20604861) is 2-(11-hydroxyundeca-4,9-diynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(11-hydroxyundeca-4,9-diynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(11-hydroxyundeca-4,9-diynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is CC1=C(C)C(=O)C(CCCC#CCCCC#CCO)=C(C)C1=O.
What is the InChIKey of 2-(11-hydroxyundeca-4,9-diynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is QQANPJHNPUWPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O3/c1-15-16(2)20(23)18(17(3)19(15)22)13-11-9-7-5-4-6-8-10-12-14-21/h21H,4,6,8-9,11,13-14H2,1-3H3.
What are the key properties of 2-(11-hydroxyundeca-4,9-diynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
2-(11-hydroxyundeca-4,9-diynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 312.41 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(11-hydroxyundeca-4,9-diynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 20604861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).