1,3-bis[(2E)-3,7-dimethylocta-2,6-dienyl]urea

C21H36N2O — CID 102430048

IUPAC1,3-bis[(2E)-3,7-dimethylocta-2,6-dienyl]urea
SMILESCC(C)=CCC/C(C)=C/CNC(=O)NC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C21H36N2O/c1-17(2)9-7-11-19(5)13-15-22-21(24)23-16-14-20(6)12-8-10-18(3)4/h9-10,13-14H,7-8,11-12,15-16H2,1-6H3,(H2,22,23,24)/b19-13+,20-14+
InChIKeyVGJRPTWZXPFMDC-IWGRKNQJSA-N
MW332.53 g/mol
LogP5.67
Rot. Bonds10

About 1,3-bis[(2E)-3,7-dimethylocta-2,6-dienyl]urea

1,3-bis[(2E)-3,7-dimethylocta-2,6-dienyl]urea (PubChem CID 102430048) has the molecular formula C21H36N2O and a molecular weight of 332.53 g/mol. Its IUPAC name is 1,3-bis[(2E)-3,7-dimethylocta-2,6-dienyl]urea.

Molecular Properties

Compound Name1,3-bis[(2E)-3,7-dimethylocta-2,6-dienyl]urea
PubChem CID102430048
Molecular FormulaC21H36N2O
Molecular Weight332.53 g/mol
Exact Mass332.28
IUPAC Name1,3-bis[(2E)-3,7-dimethylocta-2,6-dienyl]urea
SMILESCC(C)=CCC/C(C)=C/CNC(=O)NC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C21H36N2O/c1-17(2)9-7-11-19(5)13-15-22-21(24)23-16-14-20(6)12-8-10-18(3)4/h9-10,13-14H,7-8,11-12,15-16H2,1-6H3,(H2,22,23,24)/b19-13+,20-14+
InChIKeyVGJRPTWZXPFMDC-IWGRKNQJSA-N
XLogP5.67
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.53
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 1,3-bis[(2E)-3,7-dimethylocta-2,6-dienyl]urea?
The IUPAC name of 1,3-bis[(2E)-3,7-dimethylocta-2,6-dienyl]urea (CID 102430048) is 1,3-bis[(2E)-3,7-dimethylocta-2,6-dienyl]urea.
What is the SMILES notation for 1,3-bis[(2E)-3,7-dimethylocta-2,6-dienyl]urea?
The canonical SMILES for 1,3-bis[(2E)-3,7-dimethylocta-2,6-dienyl]urea is CC(C)=CCC/C(C)=C/CNC(=O)NC/C=C(\C)CCC=C(C)C.
What is the InChIKey of 1,3-bis[(2E)-3,7-dimethylocta-2,6-dienyl]urea?
The InChIKey is VGJRPTWZXPFMDC-IWGRKNQJSA-N. The full InChI is InChI=1S/C21H36N2O/c1-17(2)9-7-11-19(5)13-15-22-21(24)23-16-14-20(6)12-8-10-18(3)4/h9-10,13-14H,7-8,11-12,15-16H2,1-6H3,(H2,22,23,24)/b19-13+,20-14+.
What are the key properties of 1,3-bis[(2E)-3,7-dimethylocta-2,6-dienyl]urea?
1,3-bis[(2E)-3,7-dimethylocta-2,6-dienyl]urea has a molecular weight of 332.53 g/mol, XLogP of 5.67, 10 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(2E)-3,7-dimethylocta-2,6-dienyl]urea is sourced from PubChem (CID 102430048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).