2-(3-oxobutanoylamino)hexyl prop-2-enoate

C13H21NO4 — CID 18348164

IUPAC2-(3-oxobutanoylamino)hexyl prop-2-enoate
SMILESC=CC(=O)OCC(CCCC)NC(=O)CC(C)=O
InChIInChI=1S/C13H21NO4/c1-4-6-7-11(9-18-13(17)5-2)14-12(16)8-10(3)15/h5,11H,2,4,6-9H2,1,3H3,(H,14,16)
InChIKeyBXSFOWCTYMPVHW-UHFFFAOYSA-N
MW255.31 g/mol
LogP1.37
Rot. Bonds9

About 2-(3-oxobutanoylamino)hexyl prop-2-enoate

2-(3-oxobutanoylamino)hexyl prop-2-enoate (PubChem CID 18348164) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is 2-(3-oxobutanoylamino)hexyl prop-2-enoate.

Molecular Properties

Compound Name2-(3-oxobutanoylamino)hexyl prop-2-enoate
PubChem CID18348164
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name2-(3-oxobutanoylamino)hexyl prop-2-enoate
SMILESC=CC(=O)OCC(CCCC)NC(=O)CC(C)=O
InChIInChI=1S/C13H21NO4/c1-4-6-7-11(9-18-13(17)5-2)14-12(16)8-10(3)15/h5,11H,2,4,6-9H2,1,3H3,(H,14,16)
InChIKeyBXSFOWCTYMPVHW-UHFFFAOYSA-N
XLogP1.37
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-ethylhexyl] prop-2-enoate
CID 6994086
2-(nonan-5-ylamino)ethyl prop-2-enoate
CID 175488339
2-butyldodecyl prop-2-enoate
CID 141303705
butan-2-one;butyl prop-2-enoate
CID 88737685
2-octyldecyl prop-2-enoate
CID 71353023
2-cyanooctyl prop-2-enoate
CID 155665658
tributyl(prop-2-enoyloxymethyl)phosphanium tetrafluoroborate
CID 139819065
2-prop-2-enoyloxyheptyl prop-2-enoate
CID 123616440
[2-(3-oxobutanoyloxy)-3-prop-2-enoyloxypropyl] 3-oxobutanoate
CID 22505843
acetic acid;butyl prop-2-enoate;prop-2-enoic acid
CID 159700661
tributyl(4-prop-2-enoyloxybutyl)phosphanium
CID 18779276
tributyl(2-prop-2-enoyloxyethyl)phosphanium chloride
CID 11221390

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxobutanoylamino)hexyl prop-2-enoate?
The IUPAC name of 2-(3-oxobutanoylamino)hexyl prop-2-enoate (CID 18348164) is 2-(3-oxobutanoylamino)hexyl prop-2-enoate.
What is the SMILES notation for 2-(3-oxobutanoylamino)hexyl prop-2-enoate?
The canonical SMILES for 2-(3-oxobutanoylamino)hexyl prop-2-enoate is C=CC(=O)OCC(CCCC)NC(=O)CC(C)=O.
What is the InChIKey of 2-(3-oxobutanoylamino)hexyl prop-2-enoate?
The InChIKey is BXSFOWCTYMPVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-4-6-7-11(9-18-13(17)5-2)14-12(16)8-10(3)15/h5,11H,2,4,6-9H2,1,3H3,(H,14,16).
What are the key properties of 2-(3-oxobutanoylamino)hexyl prop-2-enoate?
2-(3-oxobutanoylamino)hexyl prop-2-enoate has a molecular weight of 255.31 g/mol, XLogP of 1.37, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxobutanoylamino)hexyl prop-2-enoate is sourced from PubChem (CID 18348164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).