9-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,7-dimethyl-8H-purine-2,6-dione

C17H26N4O2 — CID 67735414

IUPAC9-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,7-dimethyl-8H-purine-2,6-dione
SMILESCC(C)=CCC/C(C)=C/CN1CN(C)c2c1n(C)c(=O)[nH]c2=O
InChIInChI=1S/C17H26N4O2/c1-12(2)7-6-8-13(3)9-10-21-11-19(4)14-15(22)18-17(23)20(5)16(14)21/h7,9H,6,8,10-11H2,1-5H3,(H,18,22,23)/b13-9+
InChIKeyBVOPECBIZYSMSK-UKTHLTGXSA-N
MW318.42 g/mol
LogP1.98
Rot. Bonds5

About 9-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,7-dimethyl-8H-purine-2,6-dione

9-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,7-dimethyl-8H-purine-2,6-dione (PubChem CID 67735414) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 9-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,7-dimethyl-8H-purine-2,6-dione.

Molecular Properties

Compound Name9-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,7-dimethyl-8H-purine-2,6-dione
PubChem CID67735414
Molecular FormulaC17H26N4O2
Molecular Weight318.42 g/mol
Exact Mass318.21
IUPAC Name9-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,7-dimethyl-8H-purine-2,6-dione
SMILESCC(C)=CCC/C(C)=C/CN1CN(C)c2c1n(C)c(=O)[nH]c2=O
InChIInChI=1S/C17H26N4O2/c1-12(2)7-6-8-13(3)9-10-21-11-19(4)14-15(22)18-17(23)20(5)16(14)21/h7,9H,6,8,10-11H2,1-5H3,(H,18,22,23)/b13-9+
InChIKeyBVOPECBIZYSMSK-UKTHLTGXSA-N
XLogP1.98
TPSA61.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,7-dimethyl-9-non-8-enyl-8H-purine-2,6-dione
CID 67735433
9-[(5R)-5-hydroxyhexyl]-3,7-dimethyl-8H-purine-2,6-dione
CID 69047176
9-(5-hydroxyheptyl)-3,7-dimethyl-8H-purine-2,6-dione
CID 67735623
5-fluoro-1-(3,7,11-trimethyldodeca-2,6,10-trienyl)pyrimidine-2,4-dione
CID 118270959
[1-bromo-8-(3,7-dimethyl-2,6-dioxo-8H-purin-9-yl)octan-2-yl] acetate
CID 67695858
9-(6,7-dihydroxy-3,7-dimethyloctyl)-3,7-dimethyl-8H-purine-2,6-dione
CID 67735583
1-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]imidazolidine-2,4-dione
CID 11120734
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-1H-pyrimidine-2,4-dione
CID 6377255
(3aR,7aS)-2-(3,7-dimethylocta-2,6-dienyl)-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 171146682
(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene;2-methyloxaziridine
CID 20839770
(14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 131954652
(6Z,10Z,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 24871318

Frequently Asked Questions

What is the IUPAC name of 9-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,7-dimethyl-8H-purine-2,6-dione?
The IUPAC name of 9-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,7-dimethyl-8H-purine-2,6-dione (CID 67735414) is 9-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,7-dimethyl-8H-purine-2,6-dione.
What is the SMILES notation for 9-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,7-dimethyl-8H-purine-2,6-dione?
The canonical SMILES for 9-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,7-dimethyl-8H-purine-2,6-dione is CC(C)=CCC/C(C)=C/CN1CN(C)c2c1n(C)c(=O)[nH]c2=O.
What is the InChIKey of 9-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,7-dimethyl-8H-purine-2,6-dione?
The InChIKey is BVOPECBIZYSMSK-UKTHLTGXSA-N. The full InChI is InChI=1S/C17H26N4O2/c1-12(2)7-6-8-13(3)9-10-21-11-19(4)14-15(22)18-17(23)20(5)16(14)21/h7,9H,6,8,10-11H2,1-5H3,(H,18,22,23)/b13-9+.
What are the key properties of 9-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,7-dimethyl-8H-purine-2,6-dione?
9-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,7-dimethyl-8H-purine-2,6-dione has a molecular weight of 318.42 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,7-dimethyl-8H-purine-2,6-dione is sourced from PubChem (CID 67735414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).