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

C22H36O4 — CID 46189194

IUPAC2,5-dimethoxy-3-tetradecylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCCCCCCCCC1=C(OC)C(=O)C=C(OC)C1=O
InChIInChI=1S/C22H36O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(24)20(25-2)17-19(23)22(18)26-3/h17H,4-16H2,1-3H3
InChIKeyOEEMQAJMAFWLIP-UHFFFAOYSA-N
MW364.53 g/mol
LogP5.66
Rot. Bonds15

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

2,5-dimethoxy-3-tetradecylcyclohexa-2,5-diene-1,4-dione (PubChem CID 46189194) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is 2,5-dimethoxy-3-tetradecylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-dimethoxy-3-tetradecylcyclohexa-2,5-diene-1,4-dione
PubChem CID46189194
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Name2,5-dimethoxy-3-tetradecylcyclohexa-2,5-diene-1,4-dione
SMILESCCCCCCCCCCCCCCC1=C(OC)C(=O)C=C(OC)C1=O
InChIInChI=1S/C22H36O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(24)20(25-2)17-19(23)22(18)26-3/h17H,4-16H2,1-3H3
InChIKeyOEEMQAJMAFWLIP-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': '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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Related Compounds

Idebenone
CID 3686
Embelin
CID 3218
Decylubiquinone
CID 2971
5-O-Methylembelin
CID 171489
Irisquinone
CID 5318483
Primin
CID 84800
Rapanone
CID 100659
Sorgoleone
CID 6475682
2,5-Dihydroxy-3-pentadecyl-1,4-benzoquinone
CID 4187769
Pallasone A
CID 5928229
2-Methoxy-6-undecyl-1,4-benzoquinone
CID 44559530
3-Hexadecyl-2-hydroxy-5-methoxy-2,5-cyclohexadiene-1,4-dione
CID 5318477

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethoxy-3-tetradecylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-dimethoxy-3-tetradecylcyclohexa-2,5-diene-1,4-dione (CID 46189194) is 2,5-dimethoxy-3-tetradecylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-dimethoxy-3-tetradecylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-dimethoxy-3-tetradecylcyclohexa-2,5-diene-1,4-dione is CCCCCCCCCCCCCCC1=C(OC)C(=O)C=C(OC)C1=O.
What is the InChIKey of 2,5-dimethoxy-3-tetradecylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is OEEMQAJMAFWLIP-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)20(25-2)17-19(23)22(18)26-3/h17H,4-16H2,1-3H3.
What are the key properties of 2,5-dimethoxy-3-tetradecylcyclohexa-2,5-diene-1,4-dione?
2,5-dimethoxy-3-tetradecylcyclohexa-2,5-diene-1,4-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 2,5-dimethoxy-3-tetradecylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 46189194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).