4-(prop-2-enoylamino)butyl 4-propan-2-yloxybutanoate

C14H25NO4 — CID 58451795

IUPAC4-(prop-2-enoylamino)butyl 4-propan-2-yloxybutanoate
SMILESC=CC(=O)NCCCCOC(=O)CCCOC(C)C
InChIInChI=1S/C14H25NO4/c1-4-13(16)15-9-5-6-10-19-14(17)8-7-11-18-12(2)3/h4,12H,1,5-11H2,2-3H3,(H,15,16)
InChIKeyWRUGQJOCDXXFAL-UHFFFAOYSA-N
MW271.36 g/mol
LogP1.82
Rot. Bonds11

About 4-(prop-2-enoylamino)butyl 4-propan-2-yloxybutanoate

4-(prop-2-enoylamino)butyl 4-propan-2-yloxybutanoate (PubChem CID 58451795) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is 4-(prop-2-enoylamino)butyl 4-propan-2-yloxybutanoate.

Molecular Properties

Compound Name4-(prop-2-enoylamino)butyl 4-propan-2-yloxybutanoate
PubChem CID58451795
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Name4-(prop-2-enoylamino)butyl 4-propan-2-yloxybutanoate
SMILESC=CC(=O)NCCCCOC(=O)CCCOC(C)C
InChIInChI=1S/C14H25NO4/c1-4-13(16)15-9-5-6-10-19-14(17)8-7-11-18-12(2)3/h4,12H,1,5-11H2,2-3H3,(H,15,16)
InChIKeyWRUGQJOCDXXFAL-UHFFFAOYSA-N
XLogP1.82
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

methylethyl 3-(N-prop-2-enylcarbamoyl)propanoate
CID 4996805
Ethyl 4-(prop-2-enoylamino)butanoate
CID 22081735
Methyl 4-(prop-2-enoylamino)butanoate
CID 54008551
4-(Prop-2-enoylamino)butyl 3-oxopentanoate
CID 57058394
Propan-2-yl 4-oxo-4-(4-prop-2-enoyloxybutylamino)butanoate
CID 59532817
4-O-propan-2-yl 1-O-[4-(prop-2-enoylamino)butyl] butanedioate
CID 59532849
4-(Prop-2-enoylamino)butyl 2-methylpropanoate
CID 59532850
Propan-2-yl 4-oxo-4-(2-prop-2-enoyloxyethylamino)butanoate
CID 59532853
1-O-[4-(2-methylprop-2-enoylamino)butyl] 4-O-propan-2-yl butanedioate
CID 59532886
Propan-2-yl 4-oxo-4-[2-(prop-2-enoylamino)ethylamino]butanoate
CID 59532893
Propan-2-yl 4-oxo-4-[4-(prop-2-enoylamino)butylamino]butanoate
CID 59532919
N-(4-propan-2-yloxybutyl)prop-2-enamide
CID 59532945

Frequently Asked Questions

What is the IUPAC name of 4-(prop-2-enoylamino)butyl 4-propan-2-yloxybutanoate?
The IUPAC name of 4-(prop-2-enoylamino)butyl 4-propan-2-yloxybutanoate (CID 58451795) is 4-(prop-2-enoylamino)butyl 4-propan-2-yloxybutanoate.
What is the SMILES notation for 4-(prop-2-enoylamino)butyl 4-propan-2-yloxybutanoate?
The canonical SMILES for 4-(prop-2-enoylamino)butyl 4-propan-2-yloxybutanoate is C=CC(=O)NCCCCOC(=O)CCCOC(C)C.
What is the InChIKey of 4-(prop-2-enoylamino)butyl 4-propan-2-yloxybutanoate?
The InChIKey is WRUGQJOCDXXFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO4/c1-4-13(16)15-9-5-6-10-19-14(17)8-7-11-18-12(2)3/h4,12H,1,5-11H2,2-3H3,(H,15,16).
What are the key properties of 4-(prop-2-enoylamino)butyl 4-propan-2-yloxybutanoate?
4-(prop-2-enoylamino)butyl 4-propan-2-yloxybutanoate has a molecular weight of 271.36 g/mol, XLogP of 1.82, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(prop-2-enoylamino)butyl 4-propan-2-yloxybutanoate is sourced from PubChem (CID 58451795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).