4-(prop-2-enoylamino)butyl butanoate

C11H19NO3 — CID 170269460

IUPAC4-(prop-2-enoylamino)butyl butanoate
SMILESC=CC(=O)NCCCCOC(=O)CCC
InChIInChI=1S/C11H19NO3/c1-3-7-11(14)15-9-6-5-8-12-10(13)4-2/h4H,2-3,5-9H2,1H3,(H,12,13)
InChIKeyRYIJIMLWELSDEL-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.41
Rot. Bonds8

About 4-(prop-2-enoylamino)butyl butanoate

4-(prop-2-enoylamino)butyl butanoate (PubChem CID 170269460) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 4-(prop-2-enoylamino)butyl butanoate.

Molecular Properties

Compound Name4-(prop-2-enoylamino)butyl butanoate
PubChem CID170269460
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name4-(prop-2-enoylamino)butyl butanoate
SMILESC=CC(=O)NCCCCOC(=O)CCC
InChIInChI=1S/C11H19NO3/c1-3-7-11(14)15-9-6-5-8-12-10(13)4-2/h4H,2-3,5-9H2,1H3,(H,12,13)
InChIKeyRYIJIMLWELSDEL-UHFFFAOYSA-N
XLogP1.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.41
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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Related Compounds

beta-Alanine, N-acryloyl-, isobutyl ester
CID 91692684
beta-Alanine, N-acryloyl-, butyl ester
CID 91692696
beta-Alanine, N-acryloyl-, hexyl ester
CID 91725891
methylethyl 3-(N-prop-2-enylcarbamoyl)propanoate
CID 4996805
N-(4-ethoxybutyl)prop-2-enamide
CID 13587534
N-(4-butoxybutyl)prop-2-enamide
CID 13587535
N-(4-methoxybutyl)prop-2-enamide
CID 13587536
N-(4,4-diethoxybutyl)prop-2-enamide
CID 14008504
6-(Prop-2-enoylamino)hexyl acetate
CID 15608863
4-(Propanoylamino)butyl prop-2-enoate
CID 17789548
N-(1-ethoxybutyl)prop-2-enamide
CID 21831694
Ethyl 4-(prop-2-enoylamino)butanoate
CID 22081735

Frequently Asked Questions

What is the IUPAC name of 4-(prop-2-enoylamino)butyl butanoate?
The IUPAC name of 4-(prop-2-enoylamino)butyl butanoate (CID 170269460) is 4-(prop-2-enoylamino)butyl butanoate.
What is the SMILES notation for 4-(prop-2-enoylamino)butyl butanoate?
The canonical SMILES for 4-(prop-2-enoylamino)butyl butanoate is C=CC(=O)NCCCCOC(=O)CCC.
What is the InChIKey of 4-(prop-2-enoylamino)butyl butanoate?
The InChIKey is RYIJIMLWELSDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-3-7-11(14)15-9-6-5-8-12-10(13)4-2/h4H,2-3,5-9H2,1H3,(H,12,13).
What are the key properties of 4-(prop-2-enoylamino)butyl butanoate?
4-(prop-2-enoylamino)butyl butanoate has a molecular weight of 213.28 g/mol, XLogP of 1.41, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(prop-2-enoylamino)butyl butanoate is sourced from PubChem (CID 170269460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).