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

C20H24O3 — CID 90004423

IUPAC2-(1-hydroxyundeca-5,8-diynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCCC#CCC#CCCCC(O)C1=C(C)C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C20H24O3/c1-5-6-7-8-9-10-11-12-13-17(21)18-16(4)19(22)14(2)15(3)20(18)23/h17,21H,5,8,11-13H2,1-4H3
InChIKeyOIHMSPAAMQRTHK-UHFFFAOYSA-N
MW312.41 g/mol
LogP3.13
Rot. Bonds4

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

2-(1-hydroxyundeca-5,8-diynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (PubChem CID 90004423) has the molecular formula C20H24O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is 2-(1-hydroxyundeca-5,8-diynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(1-hydroxyundeca-5,8-diynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
PubChem CID90004423
Molecular FormulaC20H24O3
Molecular Weight312.41 g/mol
Exact Mass312.17
IUPAC Name2-(1-hydroxyundeca-5,8-diynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCCC#CCC#CCCCC(O)C1=C(C)C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C20H24O3/c1-5-6-7-8-9-10-11-12-13-17(21)18-16(4)19(22)14(2)15(3)20(18)23/h17,21H,5,8,11-13H2,1-4H3
InChIKeyOIHMSPAAMQRTHK-UHFFFAOYSA-N
XLogP3.13
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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-(1-hydroxyundeca-5,8-diynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione with MolForge

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Related Compounds

1-hydroxyoct-5-ynyl carbonochloridate
CID 123934095
2-(12-hydroxydodeca-5,8-diynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
CID 73388402
methyl henicosa-6,9,12,15,18-pentaynoate
CID 125272874
dodeca-4,7-diyne
CID 173074460
trideuteriomethyl henicosa-6,9,12,15,18-pentaynoate
CID 169441177
1-bromonona-3,6-diyne
CID 58250164
1-iodonona-3,6-diyne
CID 51042316
carbonic acid;non-3-yne
CID 87169900
tricosa-2,5,8,11,14,17,20-heptayn-1-ol
CID 125325775
methane;bis(oct-3-yne)
CID 159540057
diethyl 2-hex-3-ynylpropanedioate
CID 57494783
heptadeca-4,7,10-triyne
CID 171715223

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxyundeca-5,8-diynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(1-hydroxyundeca-5,8-diynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (CID 90004423) is 2-(1-hydroxyundeca-5,8-diynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(1-hydroxyundeca-5,8-diynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(1-hydroxyundeca-5,8-diynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is CCC#CCC#CCCCC(O)C1=C(C)C(=O)C(C)=C(C)C1=O.
What is the InChIKey of 2-(1-hydroxyundeca-5,8-diynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is OIHMSPAAMQRTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O3/c1-5-6-7-8-9-10-11-12-13-17(21)18-16(4)19(22)14(2)15(3)20(18)23/h17,21H,5,8,11-13H2,1-4H3.
What are the key properties of 2-(1-hydroxyundeca-5,8-diynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
2-(1-hydroxyundeca-5,8-diynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 312.41 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxyundeca-5,8-diynyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 90004423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).