4,5-dimethoxy-3-tetradecylcyclohexa-3,5-diene-1,2-dione

C22H36O4 — CID 118734022

IUPAC4,5-dimethoxy-3-tetradecylcyclohexa-3,5-diene-1,2-dione
SMILESCCCCCCCCCCCCCCC1=C(OC)C(OC)=CC(=O)C1=O
InChIInChI=1S/C22H36O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(24)19(23)17-20(25-2)22(18)26-3/h17H,4-16H2,1-3H3
InChIKeyNPHSMQOBCGRVGV-UHFFFAOYSA-N
MW364.53 g/mol
LogP5.66
Rot. Bonds15

About 4,5-dimethoxy-3-tetradecylcyclohexa-3,5-diene-1,2-dione

4,5-dimethoxy-3-tetradecylcyclohexa-3,5-diene-1,2-dione (PubChem CID 118734022) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is 4,5-dimethoxy-3-tetradecylcyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name4,5-dimethoxy-3-tetradecylcyclohexa-3,5-diene-1,2-dione
PubChem CID118734022
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Name4,5-dimethoxy-3-tetradecylcyclohexa-3,5-diene-1,2-dione
SMILESCCCCCCCCCCCCCCC1=C(OC)C(OC)=CC(=O)C1=O
InChIInChI=1S/C22H36O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(24)19(23)17-20(25-2)22(18)26-3/h17H,4-16H2,1-3H3
InChIKeyNPHSMQOBCGRVGV-UHFFFAOYSA-N
XLogP5.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.53
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-3-tetradecylcyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 4,5-dimethoxy-3-tetradecylcyclohexa-3,5-diene-1,2-dione (CID 118734022) is 4,5-dimethoxy-3-tetradecylcyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 4,5-dimethoxy-3-tetradecylcyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 4,5-dimethoxy-3-tetradecylcyclohexa-3,5-diene-1,2-dione is CCCCCCCCCCCCCCC1=C(OC)C(OC)=CC(=O)C1=O.
What is the InChIKey of 4,5-dimethoxy-3-tetradecylcyclohexa-3,5-diene-1,2-dione?
The InChIKey is NPHSMQOBCGRVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(24)19(23)17-20(25-2)22(18)26-3/h17H,4-16H2,1-3H3.
What are the key properties of 4,5-dimethoxy-3-tetradecylcyclohexa-3,5-diene-1,2-dione?
4,5-dimethoxy-3-tetradecylcyclohexa-3,5-diene-1,2-dione has a molecular weight of 364.53 g/mol, XLogP of 5.66, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-3-tetradecylcyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 118734022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).