3-cyclohexyl-1-ethyl-1-[(5E,7E,9E)-undeca-5,7,9-trienyl]urea

C20H34N2O — CID 87871332

IUPAC3-cyclohexyl-1-ethyl-1-[(5E,7E,9E)-undeca-5,7,9-trienyl]urea
SMILESC/C=C/C=C/C=C/CCCCN(CC)C(=O)NC1CCCCC1
InChIInChI=1S/C20H34N2O/c1-3-5-6-7-8-9-10-11-15-18-22(4-2)20(23)21-19-16-13-12-14-17-19/h3,5-9,19H,4,10-18H2,1-2H3,(H,21,23)/b5-3+,7-6+,9-8+
InChIKeyZUFAKLKISTZBQL-HBJGMSRDSA-N
MW318.50 g/mol
LogP5.21
Rot. Bonds9

About 3-cyclohexyl-1-ethyl-1-[(5E,7E,9E)-undeca-5,7,9-trienyl]urea

3-cyclohexyl-1-ethyl-1-[(5E,7E,9E)-undeca-5,7,9-trienyl]urea (PubChem CID 87871332) has the molecular formula C20H34N2O and a molecular weight of 318.50 g/mol. Its IUPAC name is 3-cyclohexyl-1-ethyl-1-[(5E,7E,9E)-undeca-5,7,9-trienyl]urea.

Molecular Properties

Compound Name3-cyclohexyl-1-ethyl-1-[(5E,7E,9E)-undeca-5,7,9-trienyl]urea
PubChem CID87871332
Molecular FormulaC20H34N2O
Molecular Weight318.50 g/mol
Exact Mass318.27
IUPAC Name3-cyclohexyl-1-ethyl-1-[(5E,7E,9E)-undeca-5,7,9-trienyl]urea
SMILESC/C=C/C=C/C=C/CCCCN(CC)C(=O)NC1CCCCC1
InChIInChI=1S/C20H34N2O/c1-3-5-6-7-8-9-10-11-15-18-22(4-2)20(23)21-19-16-13-12-14-17-19/h3,5-9,19H,4,10-18H2,1-2H3,(H,21,23)/b5-3+,7-6+,9-8+
InChIKeyZUFAKLKISTZBQL-HBJGMSRDSA-N
XLogP5.21
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.50
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-ethyl-1-[(5E,7E,9E)-undeca-5,7,9-trienyl]urea?
The IUPAC name of 3-cyclohexyl-1-ethyl-1-[(5E,7E,9E)-undeca-5,7,9-trienyl]urea (CID 87871332) is 3-cyclohexyl-1-ethyl-1-[(5E,7E,9E)-undeca-5,7,9-trienyl]urea.
What is the SMILES notation for 3-cyclohexyl-1-ethyl-1-[(5E,7E,9E)-undeca-5,7,9-trienyl]urea?
The canonical SMILES for 3-cyclohexyl-1-ethyl-1-[(5E,7E,9E)-undeca-5,7,9-trienyl]urea is C/C=C/C=C/C=C/CCCCN(CC)C(=O)NC1CCCCC1.
What is the InChIKey of 3-cyclohexyl-1-ethyl-1-[(5E,7E,9E)-undeca-5,7,9-trienyl]urea?
The InChIKey is ZUFAKLKISTZBQL-HBJGMSRDSA-N. The full InChI is InChI=1S/C20H34N2O/c1-3-5-6-7-8-9-10-11-15-18-22(4-2)20(23)21-19-16-13-12-14-17-19/h3,5-9,19H,4,10-18H2,1-2H3,(H,21,23)/b5-3+,7-6+,9-8+.
What are the key properties of 3-cyclohexyl-1-ethyl-1-[(5E,7E,9E)-undeca-5,7,9-trienyl]urea?
3-cyclohexyl-1-ethyl-1-[(5E,7E,9E)-undeca-5,7,9-trienyl]urea has a molecular weight of 318.50 g/mol, XLogP of 5.21, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-ethyl-1-[(5E,7E,9E)-undeca-5,7,9-trienyl]urea is sourced from PubChem (CID 87871332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).