3,7-dimethyl-1-non-8-enylpurine-2,6-dione;ethoxyethane

C20H34N4O3 — CID 18694216

IUPAC3,7-dimethyl-1-non-8-enylpurine-2,6-dione;ethoxyethane
SMILESC=CCCCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O.CCOCC
InChIInChI=1S/C16H24N4O2.C4H10O/c1-4-5-6-7-8-9-10-11-20-15(21)13-14(17-12-18(13)2)19(3)16(20)22;1-3-5-4-2/h4,12H,1,5-11H2,2-3H3;3-4H2,1-2H3
InChIKeyNTLANEQJRZZLHT-UHFFFAOYSA-N
MW378.52 g/mol
LogP3.00
Rot. Bonds10

About 3,7-dimethyl-1-non-8-enylpurine-2,6-dione;ethoxyethane

3,7-dimethyl-1-non-8-enylpurine-2,6-dione;ethoxyethane (PubChem CID 18694216) has the molecular formula C20H34N4O3 and a molecular weight of 378.52 g/mol. Its IUPAC name is 3,7-dimethyl-1-non-8-enylpurine-2,6-dione;ethoxyethane.

Molecular Properties

Compound Name3,7-dimethyl-1-non-8-enylpurine-2,6-dione;ethoxyethane
PubChem CID18694216
Molecular FormulaC20H34N4O3
Molecular Weight378.52 g/mol
Exact Mass378.26
IUPAC Name3,7-dimethyl-1-non-8-enylpurine-2,6-dione;ethoxyethane
SMILESC=CCCCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O.CCOCC
InChIInChI=1S/C16H24N4O2.C4H10O/c1-4-5-6-7-8-9-10-11-20-15(21)13-14(17-12-18(13)2)19(3)16(20)22;1-3-5-4-2/h4,12H,1,5-11H2,2-3H3;3-4H2,1-2H3
InChIKeyNTLANEQJRZZLHT-UHFFFAOYSA-N
XLogP3.00
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecanal
CID 54527415
3,7-dimethyl-1-non-6-enylpurine-2,6-dione
CID 54050333
(Z)-but-2-enedioic acid;1-hexyl-3,7-dimethylpurine-2,6-dione
CID 175477848
1-(7-bromoheptyl)-3,7-dimethylpurine-2,6-dione
CID 23313665
ethyl 5-(3,7-dimethyl-2,6-dioxopurin-1-yl)pentanoate
CID 10852312
3,7-dimethyl-1-[9-(tetradecylamino)nonyl]purine-2,6-dione
CID 18004844
1-[(6R)-6-hydroxyheptyl]-3,7-dimethylpurine-2,6-dione
CID 54470110
3,7-dimethyl-1-(5-methylheptyl)purine-2,6-dione
CID 130281460
1-[11-(2-aminoethylamino)undecyl]-3,7-dimethylpurine-2,6-dione
CID 54029340
1-[3-[3-(3-aminopropyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
CID 15604420
1-(9-hydroxydodecyl)-3,7-dimethylpurine-2,6-dione
CID 139678925
1,3-bis(5-chloropentyl)-7-methylpurine-2,6-dione
CID 14416834

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-1-non-8-enylpurine-2,6-dione;ethoxyethane?
The IUPAC name of 3,7-dimethyl-1-non-8-enylpurine-2,6-dione;ethoxyethane (CID 18694216) is 3,7-dimethyl-1-non-8-enylpurine-2,6-dione;ethoxyethane.
What is the SMILES notation for 3,7-dimethyl-1-non-8-enylpurine-2,6-dione;ethoxyethane?
The canonical SMILES for 3,7-dimethyl-1-non-8-enylpurine-2,6-dione;ethoxyethane is C=CCCCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O.CCOCC.
What is the InChIKey of 3,7-dimethyl-1-non-8-enylpurine-2,6-dione;ethoxyethane?
The InChIKey is NTLANEQJRZZLHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O2.C4H10O/c1-4-5-6-7-8-9-10-11-20-15(21)13-14(17-12-18(13)2)19(3)16(20)22;1-3-5-4-2/h4,12H,1,5-11H2,2-3H3;3-4H2,1-2H3.
What are the key properties of 3,7-dimethyl-1-non-8-enylpurine-2,6-dione;ethoxyethane?
3,7-dimethyl-1-non-8-enylpurine-2,6-dione;ethoxyethane has a molecular weight of 378.52 g/mol, XLogP of 3.00, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-1-non-8-enylpurine-2,6-dione;ethoxyethane is sourced from PubChem (CID 18694216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).