3-[(3E)-hexa-1,3,5-trien-3-yl]-1,1-di(propan-2-yl)urea

C13H22N2O — CID 134369378

IUPAC3-[(3E)-hexa-1,3,5-trien-3-yl]-1,1-di(propan-2-yl)urea
SMILESC=C/C=C(\C=C)NC(=O)N(C(C)C)C(C)C
InChIInChI=1S/C13H22N2O/c1-7-9-12(8-2)14-13(16)15(10(3)4)11(5)6/h7-11H,1-2H2,3-6H3,(H,14,16)/b12-9+
InChIKeyOYCPDMYQLRBCIG-FMIVXFBMSA-N
MW222.33 g/mol
LogP3.07
Rot. Bonds5

About 3-[(3E)-hexa-1,3,5-trien-3-yl]-1,1-di(propan-2-yl)urea

3-[(3E)-hexa-1,3,5-trien-3-yl]-1,1-di(propan-2-yl)urea (PubChem CID 134369378) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 3-[(3E)-hexa-1,3,5-trien-3-yl]-1,1-di(propan-2-yl)urea.

Molecular Properties

Compound Name3-[(3E)-hexa-1,3,5-trien-3-yl]-1,1-di(propan-2-yl)urea
PubChem CID134369378
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name3-[(3E)-hexa-1,3,5-trien-3-yl]-1,1-di(propan-2-yl)urea
SMILESC=C/C=C(\C=C)NC(=O)N(C(C)C)C(C)C
InChIInChI=1S/C13H22N2O/c1-7-9-12(8-2)14-13(16)15(10(3)4)11(5)6/h7-11H,1-2H2,3-6H3,(H,14,16)/b12-9+
InChIKeyOYCPDMYQLRBCIG-FMIVXFBMSA-N
XLogP3.07
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3E)-hexa-1,3,5-trien-3-yl]-1,1-di(propan-2-yl)urea?
The IUPAC name of 3-[(3E)-hexa-1,3,5-trien-3-yl]-1,1-di(propan-2-yl)urea (CID 134369378) is 3-[(3E)-hexa-1,3,5-trien-3-yl]-1,1-di(propan-2-yl)urea.
What is the SMILES notation for 3-[(3E)-hexa-1,3,5-trien-3-yl]-1,1-di(propan-2-yl)urea?
The canonical SMILES for 3-[(3E)-hexa-1,3,5-trien-3-yl]-1,1-di(propan-2-yl)urea is C=C/C=C(\C=C)NC(=O)N(C(C)C)C(C)C.
What is the InChIKey of 3-[(3E)-hexa-1,3,5-trien-3-yl]-1,1-di(propan-2-yl)urea?
The InChIKey is OYCPDMYQLRBCIG-FMIVXFBMSA-N. The full InChI is InChI=1S/C13H22N2O/c1-7-9-12(8-2)14-13(16)15(10(3)4)11(5)6/h7-11H,1-2H2,3-6H3,(H,14,16)/b12-9+.
What are the key properties of 3-[(3E)-hexa-1,3,5-trien-3-yl]-1,1-di(propan-2-yl)urea?
3-[(3E)-hexa-1,3,5-trien-3-yl]-1,1-di(propan-2-yl)urea has a molecular weight of 222.33 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E)-hexa-1,3,5-trien-3-yl]-1,1-di(propan-2-yl)urea is sourced from PubChem (CID 134369378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).