5-cyclohexyl-3,5-dimethyl-1-[(3E,5Z)-2-oxoocta-3,5,7-trienyl]-1,3-diazinane-2,4-dione

C20H28N2O3 — CID 138509944

IUPAC5-cyclohexyl-3,5-dimethyl-1-[(3E,5Z)-2-oxoocta-3,5,7-trienyl]-1,3-diazinane-2,4-dione
SMILESC=C/C=C\C=C\C(=O)CN1CC(C)(C2CCCCC2)C(=O)N(C)C1=O
InChIInChI=1S/C20H28N2O3/c1-4-5-6-10-13-17(23)14-22-15-20(2,16-11-8-7-9-12-16)18(24)21(3)19(22)25/h4-6,10,13,16H,1,7-9,11-12,14-15H2,2-3H3/b6-5-,13-10+
InChIKeyCHZIUKIUAUZKAC-UHYAQULISA-N
MW344.45 g/mol
LogP3.33
Rot. Bonds6

About 5-cyclohexyl-3,5-dimethyl-1-[(3E,5Z)-2-oxoocta-3,5,7-trienyl]-1,3-diazinane-2,4-dione

5-cyclohexyl-3,5-dimethyl-1-[(3E,5Z)-2-oxoocta-3,5,7-trienyl]-1,3-diazinane-2,4-dione (PubChem CID 138509944) has the molecular formula C20H28N2O3 and a molecular weight of 344.45 g/mol. Its IUPAC name is 5-cyclohexyl-3,5-dimethyl-1-[(3E,5Z)-2-oxoocta-3,5,7-trienyl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name5-cyclohexyl-3,5-dimethyl-1-[(3E,5Z)-2-oxoocta-3,5,7-trienyl]-1,3-diazinane-2,4-dione
PubChem CID138509944
Molecular FormulaC20H28N2O3
Molecular Weight344.45 g/mol
Exact Mass344.21
IUPAC Name5-cyclohexyl-3,5-dimethyl-1-[(3E,5Z)-2-oxoocta-3,5,7-trienyl]-1,3-diazinane-2,4-dione
SMILESC=C/C=C\C=C\C(=O)CN1CC(C)(C2CCCCC2)C(=O)N(C)C1=O
InChIInChI=1S/C20H28N2O3/c1-4-5-6-10-13-17(23)14-22-15-20(2,16-11-8-7-9-12-16)18(24)21(3)19(22)25/h4-6,10,13,16H,1,7-9,11-12,14-15H2,2-3H3/b6-5-,13-10+
InChIKeyCHZIUKIUAUZKAC-UHYAQULISA-N
XLogP3.33
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-3,5-dimethyl-1-[(3E,5Z)-2-oxoocta-3,5,7-trienyl]-1,3-diazinane-2,4-dione?
The IUPAC name of 5-cyclohexyl-3,5-dimethyl-1-[(3E,5Z)-2-oxoocta-3,5,7-trienyl]-1,3-diazinane-2,4-dione (CID 138509944) is 5-cyclohexyl-3,5-dimethyl-1-[(3E,5Z)-2-oxoocta-3,5,7-trienyl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 5-cyclohexyl-3,5-dimethyl-1-[(3E,5Z)-2-oxoocta-3,5,7-trienyl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 5-cyclohexyl-3,5-dimethyl-1-[(3E,5Z)-2-oxoocta-3,5,7-trienyl]-1,3-diazinane-2,4-dione is C=C/C=C\C=C\C(=O)CN1CC(C)(C2CCCCC2)C(=O)N(C)C1=O.
What is the InChIKey of 5-cyclohexyl-3,5-dimethyl-1-[(3E,5Z)-2-oxoocta-3,5,7-trienyl]-1,3-diazinane-2,4-dione?
The InChIKey is CHZIUKIUAUZKAC-UHYAQULISA-N. The full InChI is InChI=1S/C20H28N2O3/c1-4-5-6-10-13-17(23)14-22-15-20(2,16-11-8-7-9-12-16)18(24)21(3)19(22)25/h4-6,10,13,16H,1,7-9,11-12,14-15H2,2-3H3/b6-5-,13-10+.
What are the key properties of 5-cyclohexyl-3,5-dimethyl-1-[(3E,5Z)-2-oxoocta-3,5,7-trienyl]-1,3-diazinane-2,4-dione?
5-cyclohexyl-3,5-dimethyl-1-[(3E,5Z)-2-oxoocta-3,5,7-trienyl]-1,3-diazinane-2,4-dione has a molecular weight of 344.45 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-3,5-dimethyl-1-[(3E,5Z)-2-oxoocta-3,5,7-trienyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 138509944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).