1-methyl-3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]urea

C10H14N2O — CID 134555979

IUPAC1-methyl-3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]urea
SMILESC=C/C=C\C(=C/C=C)NC(=O)NC
InChIInChI=1S/C10H14N2O/c1-4-6-8-9(7-5-2)12-10(13)11-3/h4-8H,1-2H2,3H3,(H2,11,12,13)/b8-6-,9-7+
InChIKeyXNMYOSJXYJGQFJ-MKKAVFGOSA-N
MW178.23 g/mol
LogP1.73
Rot. Bonds4

About 1-methyl-3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]urea

1-methyl-3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]urea (PubChem CID 134555979) has the molecular formula C10H14N2O and a molecular weight of 178.23 g/mol. Its IUPAC name is 1-methyl-3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]urea.

Molecular Properties

Compound Name1-methyl-3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]urea
PubChem CID134555979
Molecular FormulaC10H14N2O
Molecular Weight178.23 g/mol
Exact Mass178.11
IUPAC Name1-methyl-3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]urea
SMILESC=C/C=C\C(=C/C=C)NC(=O)NC
InChIInChI=1S/C10H14N2O/c1-4-6-8-9(7-5-2)12-10(13)11-3/h4-8H,1-2H2,3H3,(H2,11,12,13)/b8-6-,9-7+
InChIKeyXNMYOSJXYJGQFJ-MKKAVFGOSA-N
XLogP1.73
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.73
H-Bond Donors ≤ 52
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 1-methyl-3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]urea?
The IUPAC name of 1-methyl-3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]urea (CID 134555979) is 1-methyl-3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]urea.
What is the SMILES notation for 1-methyl-3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]urea?
The canonical SMILES for 1-methyl-3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]urea is C=C/C=C\C(=C/C=C)NC(=O)NC.
What is the InChIKey of 1-methyl-3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]urea?
The InChIKey is XNMYOSJXYJGQFJ-MKKAVFGOSA-N. The full InChI is InChI=1S/C10H14N2O/c1-4-6-8-9(7-5-2)12-10(13)11-3/h4-8H,1-2H2,3H3,(H2,11,12,13)/b8-6-,9-7+.
What are the key properties of 1-methyl-3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]urea?
1-methyl-3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]urea has a molecular weight of 178.23 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]urea is sourced from PubChem (CID 134555979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).