1,3-bis(4-oxohex-5-enyl)urea

C13H20N2O3 — CID 162231013

IUPAC1,3-bis(4-oxohex-5-enyl)urea
SMILESC=CC(=O)CCCNC(=O)NCCCC(=O)C=C
InChIInChI=1S/C13H20N2O3/c1-3-11(16)7-5-9-14-13(18)15-10-6-8-12(17)4-2/h3-4H,1-2,5-10H2,(H2,14,15,18)
InChIKeyXLBKGXZSFOMJQZ-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.36
Rot. Bonds10

About 1,3-bis(4-oxohex-5-enyl)urea

1,3-bis(4-oxohex-5-enyl)urea (PubChem CID 162231013) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 1,3-bis(4-oxohex-5-enyl)urea.

Molecular Properties

Compound Name1,3-bis(4-oxohex-5-enyl)urea
PubChem CID162231013
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name1,3-bis(4-oxohex-5-enyl)urea
SMILESC=CC(=O)CCCNC(=O)NCCCC(=O)C=C
InChIInChI=1S/C13H20N2O3/c1-3-11(16)7-5-9-14-13(18)15-10-6-8-12(17)4-2/h3-4H,1-2,5-10H2,(H2,14,15,18)
InChIKeyXLBKGXZSFOMJQZ-UHFFFAOYSA-N
XLogP1.36
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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4-(prop-2-enoylamino)butanamide
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N-ethyl-4-oxohex-5-enamide
CID 147279818
N-[4-(prop-2-enoylamino)butyl]prop-2-enamide
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9-trimethylsilylnon-1-en-3-one
CID 172735839
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nonadec-1-en-3-one
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tritriacont-1-en-3-one
CID 153436316
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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(4-oxohex-5-enyl)urea?
The IUPAC name of 1,3-bis(4-oxohex-5-enyl)urea (CID 162231013) is 1,3-bis(4-oxohex-5-enyl)urea.
What is the SMILES notation for 1,3-bis(4-oxohex-5-enyl)urea?
The canonical SMILES for 1,3-bis(4-oxohex-5-enyl)urea is C=CC(=O)CCCNC(=O)NCCCC(=O)C=C.
What is the InChIKey of 1,3-bis(4-oxohex-5-enyl)urea?
The InChIKey is XLBKGXZSFOMJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-3-11(16)7-5-9-14-13(18)15-10-6-8-12(17)4-2/h3-4H,1-2,5-10H2,(H2,14,15,18).
What are the key properties of 1,3-bis(4-oxohex-5-enyl)urea?
1,3-bis(4-oxohex-5-enyl)urea has a molecular weight of 252.31 g/mol, XLogP of 1.36, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-oxohex-5-enyl)urea is sourced from PubChem (CID 162231013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).