1-[(3E)-hexa-1,3,5-trien-3-yl]-3-(2,2,4,4-tetramethylcyclobutyl)urea

C15H24N2O — CID 166980964

IUPAC1-[(3E)-hexa-1,3,5-trien-3-yl]-3-(2,2,4,4-tetramethylcyclobutyl)urea
SMILESC=C/C=C(\C=C)NC(=O)NC1C(C)(C)CC1(C)C
InChIInChI=1S/C15H24N2O/c1-7-9-11(8-2)16-13(18)17-12-14(3,4)10-15(12,5)6/h7-9,12H,1-2,10H2,3-6H3,(H2,16,17,18)/b11-9+
InChIKeyBCFMLWOMBCOLCY-PKNBQFBNSA-N
MW248.37 g/mol
LogP3.37
Rot. Bonds4

About 1-[(3E)-hexa-1,3,5-trien-3-yl]-3-(2,2,4,4-tetramethylcyclobutyl)urea

1-[(3E)-hexa-1,3,5-trien-3-yl]-3-(2,2,4,4-tetramethylcyclobutyl)urea (PubChem CID 166980964) has the molecular formula C15H24N2O and a molecular weight of 248.37 g/mol. Its IUPAC name is 1-[(3E)-hexa-1,3,5-trien-3-yl]-3-(2,2,4,4-tetramethylcyclobutyl)urea.

Molecular Properties

Compound Name1-[(3E)-hexa-1,3,5-trien-3-yl]-3-(2,2,4,4-tetramethylcyclobutyl)urea
PubChem CID166980964
Molecular FormulaC15H24N2O
Molecular Weight248.37 g/mol
Exact Mass248.19
IUPAC Name1-[(3E)-hexa-1,3,5-trien-3-yl]-3-(2,2,4,4-tetramethylcyclobutyl)urea
SMILESC=C/C=C(\C=C)NC(=O)NC1C(C)(C)CC1(C)C
InChIInChI=1S/C15H24N2O/c1-7-9-11(8-2)16-13(18)17-12-14(3,4)10-15(12,5)6/h7-9,12H,1-2,10H2,3-6H3,(H2,16,17,18)/b11-9+
InChIKeyBCFMLWOMBCOLCY-PKNBQFBNSA-N
XLogP3.37
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 53.37
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-[(3E)-hexa-1,3,5-trien-3-yl]-3-(2,2,4,4-tetramethylcyclobutyl)urea?
The IUPAC name of 1-[(3E)-hexa-1,3,5-trien-3-yl]-3-(2,2,4,4-tetramethylcyclobutyl)urea (CID 166980964) is 1-[(3E)-hexa-1,3,5-trien-3-yl]-3-(2,2,4,4-tetramethylcyclobutyl)urea.
What is the SMILES notation for 1-[(3E)-hexa-1,3,5-trien-3-yl]-3-(2,2,4,4-tetramethylcyclobutyl)urea?
The canonical SMILES for 1-[(3E)-hexa-1,3,5-trien-3-yl]-3-(2,2,4,4-tetramethylcyclobutyl)urea is C=C/C=C(\C=C)NC(=O)NC1C(C)(C)CC1(C)C.
What is the InChIKey of 1-[(3E)-hexa-1,3,5-trien-3-yl]-3-(2,2,4,4-tetramethylcyclobutyl)urea?
The InChIKey is BCFMLWOMBCOLCY-PKNBQFBNSA-N. The full InChI is InChI=1S/C15H24N2O/c1-7-9-11(8-2)16-13(18)17-12-14(3,4)10-15(12,5)6/h7-9,12H,1-2,10H2,3-6H3,(H2,16,17,18)/b11-9+.
What are the key properties of 1-[(3E)-hexa-1,3,5-trien-3-yl]-3-(2,2,4,4-tetramethylcyclobutyl)urea?
1-[(3E)-hexa-1,3,5-trien-3-yl]-3-(2,2,4,4-tetramethylcyclobutyl)urea has a molecular weight of 248.37 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E)-hexa-1,3,5-trien-3-yl]-3-(2,2,4,4-tetramethylcyclobutyl)urea is sourced from PubChem (CID 166980964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).