4-O-propan-2-yl 1-O-[4-(prop-2-enoylamino)butyl] butanedioate

C14H23NO5 — CID 59532849

IUPAC4-O-propan-2-yl 1-O-[4-(prop-2-enoylamino)butyl] butanedioate
SMILESC=CC(=O)NCCCCOC(=O)CCC(=O)OC(C)C
InChIInChI=1S/C14H23NO5/c1-4-12(16)15-9-5-6-10-19-13(17)7-8-14(18)20-11(2)3/h4,11H,1,5-10H2,2-3H3,(H,15,16)
InChIKeyZKCHEGUHZBQZJS-UHFFFAOYSA-N
MW285.34 g/mol
LogP1.34
Rot. Bonds10

About 4-O-propan-2-yl 1-O-[4-(prop-2-enoylamino)butyl] butanedioate

4-O-propan-2-yl 1-O-[4-(prop-2-enoylamino)butyl] butanedioate (PubChem CID 59532849) has the molecular formula C14H23NO5 and a molecular weight of 285.34 g/mol. Its IUPAC name is 4-O-propan-2-yl 1-O-[4-(prop-2-enoylamino)butyl] butanedioate.

Molecular Properties

Compound Name4-O-propan-2-yl 1-O-[4-(prop-2-enoylamino)butyl] butanedioate
PubChem CID59532849
Molecular FormulaC14H23NO5
Molecular Weight285.34 g/mol
Exact Mass285.16
IUPAC Name4-O-propan-2-yl 1-O-[4-(prop-2-enoylamino)butyl] butanedioate
SMILESC=CC(=O)NCCCCOC(=O)CCC(=O)OC(C)C
InChIInChI=1S/C14H23NO5/c1-4-12(16)15-9-5-6-10-19-13(17)7-8-14(18)20-11(2)3/h4,11H,1,5-10H2,2-3H3,(H,15,16)
InChIKeyZKCHEGUHZBQZJS-UHFFFAOYSA-N
XLogP1.34
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
4-(Prop-2-enoylamino)butyl 4-propan-2-yloxybutanoate
CID 58451795
Propan-2-yl 4-oxo-4-(4-prop-2-enoyloxybutylamino)butanoate
CID 59532817
Propan-2-yl 4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoate
CID 59532836
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
4-O-propan-2-yl 1-O-[2-(prop-2-enoylamino)ethyl] butanedioate
CID 59532951

Frequently Asked Questions

What is the IUPAC name of 4-O-propan-2-yl 1-O-[4-(prop-2-enoylamino)butyl] butanedioate?
The IUPAC name of 4-O-propan-2-yl 1-O-[4-(prop-2-enoylamino)butyl] butanedioate (CID 59532849) is 4-O-propan-2-yl 1-O-[4-(prop-2-enoylamino)butyl] butanedioate.
What is the SMILES notation for 4-O-propan-2-yl 1-O-[4-(prop-2-enoylamino)butyl] butanedioate?
The canonical SMILES for 4-O-propan-2-yl 1-O-[4-(prop-2-enoylamino)butyl] butanedioate is C=CC(=O)NCCCCOC(=O)CCC(=O)OC(C)C.
What is the InChIKey of 4-O-propan-2-yl 1-O-[4-(prop-2-enoylamino)butyl] butanedioate?
The InChIKey is ZKCHEGUHZBQZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO5/c1-4-12(16)15-9-5-6-10-19-13(17)7-8-14(18)20-11(2)3/h4,11H,1,5-10H2,2-3H3,(H,15,16).
What are the key properties of 4-O-propan-2-yl 1-O-[4-(prop-2-enoylamino)butyl] butanedioate?
4-O-propan-2-yl 1-O-[4-(prop-2-enoylamino)butyl] butanedioate has a molecular weight of 285.34 g/mol, XLogP of 1.34, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-propan-2-yl 1-O-[4-(prop-2-enoylamino)butyl] butanedioate is sourced from PubChem (CID 59532849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).