hexyl 3-(propylcarbamoyl)but-3-enoate

C14H25NO3 — CID 20603450

IUPAChexyl 3-(propylcarbamoyl)but-3-enoate
SMILESC=C(CC(=O)OCCCCCC)C(=O)NCCC
InChIInChI=1S/C14H25NO3/c1-4-6-7-8-10-18-13(16)11-12(3)14(17)15-9-5-2/h3-11H2,1-2H3,(H,15,17)
InChIKeyIRGQGGXVDHKJCA-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.58
Rot. Bonds10

About hexyl 3-(propylcarbamoyl)but-3-enoate

hexyl 3-(propylcarbamoyl)but-3-enoate (PubChem CID 20603450) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is hexyl 3-(propylcarbamoyl)but-3-enoate.

Molecular Properties

Compound Namehexyl 3-(propylcarbamoyl)but-3-enoate
PubChem CID20603450
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Namehexyl 3-(propylcarbamoyl)but-3-enoate
SMILESC=C(CC(=O)OCCCCCC)C(=O)NCCC
InChIInChI=1S/C14H25NO3/c1-4-6-7-8-10-18-13(16)11-12(3)14(17)15-9-5-2/h3-11H2,1-2H3,(H,15,17)
InChIKeyIRGQGGXVDHKJCA-UHFFFAOYSA-N
XLogP2.58
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.58
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of hexyl 3-(propylcarbamoyl)but-3-enoate?
The IUPAC name of hexyl 3-(propylcarbamoyl)but-3-enoate (CID 20603450) is hexyl 3-(propylcarbamoyl)but-3-enoate.
What is the SMILES notation for hexyl 3-(propylcarbamoyl)but-3-enoate?
The canonical SMILES for hexyl 3-(propylcarbamoyl)but-3-enoate is C=C(CC(=O)OCCCCCC)C(=O)NCCC.
What is the InChIKey of hexyl 3-(propylcarbamoyl)but-3-enoate?
The InChIKey is IRGQGGXVDHKJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3/c1-4-6-7-8-10-18-13(16)11-12(3)14(17)15-9-5-2/h3-11H2,1-2H3,(H,15,17).
What are the key properties of hexyl 3-(propylcarbamoyl)but-3-enoate?
hexyl 3-(propylcarbamoyl)but-3-enoate has a molecular weight of 255.36 g/mol, XLogP of 2.58, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 3-(propylcarbamoyl)but-3-enoate is sourced from PubChem (CID 20603450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).