2-hydroxy-5-methoxy-3-pentadecylcyclohexa-2,5-diene-1,4-dione

C22H36O4 — CID 4984595

IUPAC2-hydroxy-5-methoxy-3-pentadecylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCCCCCCCCCC1=C(O)C(=O)C=C(OC)C1=O
InChIInChI=1S/C22H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(24)19(23)17-20(26-2)22(18)25/h17,24H,3-16H2,1-2H3
InChIKeyLLHUGCSADCEHKM-UHFFFAOYSA-N
MW364.53 g/mol
LogP5.96
Rot. Bonds15

About 2-hydroxy-5-methoxy-3-pentadecylcyclohexa-2,5-diene-1,4-dione

2-hydroxy-5-methoxy-3-pentadecylcyclohexa-2,5-diene-1,4-dione (PubChem CID 4984595) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is 2-hydroxy-5-methoxy-3-pentadecylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-hydroxy-5-methoxy-3-pentadecylcyclohexa-2,5-diene-1,4-dione
PubChem CID4984595
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Name2-hydroxy-5-methoxy-3-pentadecylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCCCCCCCCCC1=C(O)C(=O)C=C(OC)C1=O
InChIInChI=1S/C22H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(24)19(23)17-20(26-2)22(18)25/h17,24H,3-16H2,1-2H3
InChIKeyLLHUGCSADCEHKM-UHFFFAOYSA-N
XLogP5.96
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.53
LogP ≤ 55.96
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-hydroxy-5-methoxy-3-pentadecylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-hydroxy-5-methoxy-3-pentadecylcyclohexa-2,5-diene-1,4-dione (CID 4984595) is 2-hydroxy-5-methoxy-3-pentadecylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-hydroxy-5-methoxy-3-pentadecylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-hydroxy-5-methoxy-3-pentadecylcyclohexa-2,5-diene-1,4-dione is CCCCCCCCCCCCCCCC1=C(O)C(=O)C=C(OC)C1=O.
What is the InChIKey of 2-hydroxy-5-methoxy-3-pentadecylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is LLHUGCSADCEHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(24)19(23)17-20(26-2)22(18)25/h17,24H,3-16H2,1-2H3.
What are the key properties of 2-hydroxy-5-methoxy-3-pentadecylcyclohexa-2,5-diene-1,4-dione?
2-hydroxy-5-methoxy-3-pentadecylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 364.53 g/mol, XLogP of 5.96, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-methoxy-3-pentadecylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 4984595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).