2-(12-hydroxydodeca-5,10-dienyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

C21H30O5 — CID 70511432

IUPAC2-(12-hydroxydodeca-5,10-dienyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(OC)C(=O)C(CCCCC=CCCCC=CCO)=C(C)C1=O
InChIInChI=1S/C21H30O5/c1-16-17(19(24)21(26-3)20(25-2)18(16)23)14-12-10-8-6-4-5-7-9-11-13-15-22/h4,6,11,13,22H,5,7-10,12,14-15H2,1-3H3
InChIKeyLDHKCMMLCXFNGX-UHFFFAOYSA-N
MW362.47 g/mol
LogP3.79
Rot. Bonds12

About 2-(12-hydroxydodeca-5,10-dienyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

2-(12-hydroxydodeca-5,10-dienyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 70511432) has the molecular formula C21H30O5 and a molecular weight of 362.47 g/mol. Its IUPAC name is 2-(12-hydroxydodeca-5,10-dienyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(12-hydroxydodeca-5,10-dienyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID70511432
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
IUPAC Name2-(12-hydroxydodeca-5,10-dienyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(OC)C(=O)C(CCCCC=CCCCC=CCO)=C(C)C1=O
InChIInChI=1S/C21H30O5/c1-16-17(19(24)21(26-3)20(25-2)18(16)23)14-12-10-8-6-4-5-7-9-11-13-15-22/h4,6,11,13,22H,5,7-10,12,14-15H2,1-3H3
InChIKeyLDHKCMMLCXFNGX-UHFFFAOYSA-N
XLogP3.79
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(12-hydroxydodeca-5,10-dienyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(12-hydroxydodeca-5,10-dienyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione (CID 70511432) is 2-(12-hydroxydodeca-5,10-dienyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(12-hydroxydodeca-5,10-dienyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(12-hydroxydodeca-5,10-dienyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione is COC1=C(OC)C(=O)C(CCCCC=CCCCC=CCO)=C(C)C1=O.
What is the InChIKey of 2-(12-hydroxydodeca-5,10-dienyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is LDHKCMMLCXFNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O5/c1-16-17(19(24)21(26-3)20(25-2)18(16)23)14-12-10-8-6-4-5-7-9-11-13-15-22/h4,6,11,13,22H,5,7-10,12,14-15H2,1-3H3.
What are the key properties of 2-(12-hydroxydodeca-5,10-dienyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
2-(12-hydroxydodeca-5,10-dienyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 362.47 g/mol, XLogP of 3.79, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(12-hydroxydodeca-5,10-dienyl)-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 70511432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).