8-[1,3-bis(prop-2-enyl)cyclohexyl]-3,7-dihydropurine-2,6-dione

C17H22N4O2 — CID 54539716

IUPAC8-[1,3-bis(prop-2-enyl)cyclohexyl]-3,7-dihydropurine-2,6-dione
SMILESC=CCC1CCCC(CC=C)(c2nc3[nH]c(=O)[nH]c(=O)c3[nH]2)C1
InChIInChI=1S/C17H22N4O2/c1-3-6-11-7-5-9-17(10-11,8-4-2)15-18-12-13(19-15)20-16(23)21-14(12)22/h3-4,11H,1-2,5-10H2,(H3,18,19,20,21,22,23)
InChIKeyZCHDJYZNBGXOLA-UHFFFAOYSA-N
MW314.39 g/mol
LogP2.52
Rot. Bonds5

About 8-[1,3-bis(prop-2-enyl)cyclohexyl]-3,7-dihydropurine-2,6-dione

8-[1,3-bis(prop-2-enyl)cyclohexyl]-3,7-dihydropurine-2,6-dione (PubChem CID 54539716) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 8-[1,3-bis(prop-2-enyl)cyclohexyl]-3,7-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-[1,3-bis(prop-2-enyl)cyclohexyl]-3,7-dihydropurine-2,6-dione
PubChem CID54539716
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name8-[1,3-bis(prop-2-enyl)cyclohexyl]-3,7-dihydropurine-2,6-dione
SMILESC=CCC1CCCC(CC=C)(c2nc3[nH]c(=O)[nH]c(=O)c3[nH]2)C1
InChIInChI=1S/C17H22N4O2/c1-3-6-11-7-5-9-17(10-11,8-4-2)15-18-12-13(19-15)20-16(23)21-14(12)22/h3-4,11H,1-2,5-10H2,(H3,18,19,20,21,22,23)
InChIKeyZCHDJYZNBGXOLA-UHFFFAOYSA-N
XLogP2.52
TPSA94.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[1,3-bis(prop-2-enyl)cyclohexyl]-3,7-dihydropurine-2,6-dione?
The IUPAC name of 8-[1,3-bis(prop-2-enyl)cyclohexyl]-3,7-dihydropurine-2,6-dione (CID 54539716) is 8-[1,3-bis(prop-2-enyl)cyclohexyl]-3,7-dihydropurine-2,6-dione.
What is the SMILES notation for 8-[1,3-bis(prop-2-enyl)cyclohexyl]-3,7-dihydropurine-2,6-dione?
The canonical SMILES for 8-[1,3-bis(prop-2-enyl)cyclohexyl]-3,7-dihydropurine-2,6-dione is C=CCC1CCCC(CC=C)(c2nc3[nH]c(=O)[nH]c(=O)c3[nH]2)C1.
What is the InChIKey of 8-[1,3-bis(prop-2-enyl)cyclohexyl]-3,7-dihydropurine-2,6-dione?
The InChIKey is ZCHDJYZNBGXOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-3-6-11-7-5-9-17(10-11,8-4-2)15-18-12-13(19-15)20-16(23)21-14(12)22/h3-4,11H,1-2,5-10H2,(H3,18,19,20,21,22,23).
What are the key properties of 8-[1,3-bis(prop-2-enyl)cyclohexyl]-3,7-dihydropurine-2,6-dione?
8-[1,3-bis(prop-2-enyl)cyclohexyl]-3,7-dihydropurine-2,6-dione has a molecular weight of 314.39 g/mol, XLogP of 2.52, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1,3-bis(prop-2-enyl)cyclohexyl]-3,7-dihydropurine-2,6-dione is sourced from PubChem (CID 54539716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).