4-hydroxy-2,5-dimethoxy-3-methyl-6-tridecylcyclohexa-2,5-dien-1-one

C22H38O4 — CID 123322929

IUPAC4-hydroxy-2,5-dimethoxy-3-methyl-6-tridecylcyclohexa-2,5-dien-1-one
SMILESCCCCCCCCCCCCCC1=C(OC)C(O)C(C)=C(OC)C1=O
InChIInChI=1S/C22H38O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-18-20(24)21(25-3)17(2)19(23)22(18)26-4/h19,23H,5-16H2,1-4H3
InChIKeyKGUWHEVMNIFTMU-UHFFFAOYSA-N
MW366.54 g/mol
LogP5.45
Rot. Bonds14

About 4-hydroxy-2,5-dimethoxy-3-methyl-6-tridecylcyclohexa-2,5-dien-1-one

4-hydroxy-2,5-dimethoxy-3-methyl-6-tridecylcyclohexa-2,5-dien-1-one (PubChem CID 123322929) has the molecular formula C22H38O4 and a molecular weight of 366.54 g/mol. Its IUPAC name is 4-hydroxy-2,5-dimethoxy-3-methyl-6-tridecylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-hydroxy-2,5-dimethoxy-3-methyl-6-tridecylcyclohexa-2,5-dien-1-one
PubChem CID123322929
Molecular FormulaC22H38O4
Molecular Weight366.54 g/mol
Exact Mass366.28
IUPAC Name4-hydroxy-2,5-dimethoxy-3-methyl-6-tridecylcyclohexa-2,5-dien-1-one
SMILESCCCCCCCCCCCCCC1=C(OC)C(O)C(C)=C(OC)C1=O
InChIInChI=1S/C22H38O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-18-20(24)21(25-3)17(2)19(23)22(18)26-4/h19,23H,5-16H2,1-4H3
InChIKeyKGUWHEVMNIFTMU-UHFFFAOYSA-N
XLogP5.45
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.54
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2,5-dimethoxy-3-methyl-6-tridecylcyclohexa-2,5-dien-1-one?
The IUPAC name of 4-hydroxy-2,5-dimethoxy-3-methyl-6-tridecylcyclohexa-2,5-dien-1-one (CID 123322929) is 4-hydroxy-2,5-dimethoxy-3-methyl-6-tridecylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-hydroxy-2,5-dimethoxy-3-methyl-6-tridecylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-hydroxy-2,5-dimethoxy-3-methyl-6-tridecylcyclohexa-2,5-dien-1-one is CCCCCCCCCCCCCC1=C(OC)C(O)C(C)=C(OC)C1=O.
What is the InChIKey of 4-hydroxy-2,5-dimethoxy-3-methyl-6-tridecylcyclohexa-2,5-dien-1-one?
The InChIKey is KGUWHEVMNIFTMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-18-20(24)21(25-3)17(2)19(23)22(18)26-4/h19,23H,5-16H2,1-4H3.
What are the key properties of 4-hydroxy-2,5-dimethoxy-3-methyl-6-tridecylcyclohexa-2,5-dien-1-one?
4-hydroxy-2,5-dimethoxy-3-methyl-6-tridecylcyclohexa-2,5-dien-1-one has a molecular weight of 366.54 g/mol, XLogP of 5.45, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2,5-dimethoxy-3-methyl-6-tridecylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 123322929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).