2-(10-hydroxydecyl)-5-methoxy-3,6-dimethylcyclohexa-2,5-diene-1,4-dione

C19H30O4 — CID 46934872

IUPAC2-(10-hydroxydecyl)-5-methoxy-3,6-dimethylcyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(C)C(=O)C(CCCCCCCCCCO)=C(C)C1=O
InChIInChI=1S/C19H30O4/c1-14-16(17(21)15(2)19(23-3)18(14)22)12-10-8-6-4-5-7-9-11-13-20/h20H,4-13H2,1-3H3
InChIKeyQVDQFOODKGSLRP-UHFFFAOYSA-N
MW322.45 g/mol
LogP3.88
Rot. Bonds11

About 2-(10-hydroxydecyl)-5-methoxy-3,6-dimethylcyclohexa-2,5-diene-1,4-dione

2-(10-hydroxydecyl)-5-methoxy-3,6-dimethylcyclohexa-2,5-diene-1,4-dione (PubChem CID 46934872) has the molecular formula C19H30O4 and a molecular weight of 322.45 g/mol. Its IUPAC name is 2-(10-hydroxydecyl)-5-methoxy-3,6-dimethylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(10-hydroxydecyl)-5-methoxy-3,6-dimethylcyclohexa-2,5-diene-1,4-dione
PubChem CID46934872
Molecular FormulaC19H30O4
Molecular Weight322.45 g/mol
Exact Mass322.21
IUPAC Name2-(10-hydroxydecyl)-5-methoxy-3,6-dimethylcyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(C)C(=O)C(CCCCCCCCCCO)=C(C)C1=O
InChIInChI=1S/C19H30O4/c1-14-16(17(21)15(2)19(23-3)18(14)22)12-10-8-6-4-5-7-9-11-13-20/h20H,4-13H2,1-3H3
InChIKeyQVDQFOODKGSLRP-UHFFFAOYSA-N
XLogP3.88
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(10-hydroxydecyl)-5-methoxy-3,6-dimethylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(10-hydroxydecyl)-5-methoxy-3,6-dimethylcyclohexa-2,5-diene-1,4-dione (CID 46934872) is 2-(10-hydroxydecyl)-5-methoxy-3,6-dimethylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(10-hydroxydecyl)-5-methoxy-3,6-dimethylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(10-hydroxydecyl)-5-methoxy-3,6-dimethylcyclohexa-2,5-diene-1,4-dione is COC1=C(C)C(=O)C(CCCCCCCCCCO)=C(C)C1=O.
What is the InChIKey of 2-(10-hydroxydecyl)-5-methoxy-3,6-dimethylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is QVDQFOODKGSLRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O4/c1-14-16(17(21)15(2)19(23-3)18(14)22)12-10-8-6-4-5-7-9-11-13-20/h20H,4-13H2,1-3H3.
What are the key properties of 2-(10-hydroxydecyl)-5-methoxy-3,6-dimethylcyclohexa-2,5-diene-1,4-dione?
2-(10-hydroxydecyl)-5-methoxy-3,6-dimethylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 322.45 g/mol, XLogP of 3.88, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(10-hydroxydecyl)-5-methoxy-3,6-dimethylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 46934872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).