azane;4-oxo-4-(1-prop-2-enoyloxypropoxy)but-2-enoic acid

C10H15NO6 — CID 173170823

IUPACazane;4-oxo-4-(1-prop-2-enoyloxypropoxy)but-2-enoic acid
SMILESC=CC(=O)OC(CC)OC(=O)C=CC(=O)O.N
InChIInChI=1S/C10H12O6.H3N/c1-3-8(13)15-10(4-2)16-9(14)6-5-7(11)12;/h3,5-6,10H,1,4H2,2H3,(H,11,12);1H3
InChIKeyHFOWRFQSXHWRMA-UHFFFAOYSA-N
MW245.23 g/mol
LogP0.80
Rot. Bonds6

About azane;4-oxo-4-(1-prop-2-enoyloxypropoxy)but-2-enoic acid

azane;4-oxo-4-(1-prop-2-enoyloxypropoxy)but-2-enoic acid (PubChem CID 173170823) has the molecular formula C10H15NO6 and a molecular weight of 245.23 g/mol. Its IUPAC name is azane;4-oxo-4-(1-prop-2-enoyloxypropoxy)but-2-enoic acid.

Molecular Properties

Compound Nameazane;4-oxo-4-(1-prop-2-enoyloxypropoxy)but-2-enoic acid
PubChem CID173170823
Molecular FormulaC10H15NO6
Molecular Weight245.23 g/mol
Exact Mass245.09
IUPAC Nameazane;4-oxo-4-(1-prop-2-enoyloxypropoxy)but-2-enoic acid
SMILESC=CC(=O)OC(CC)OC(=O)C=CC(=O)O.N
InChIInChI=1S/C10H12O6.H3N/c1-3-8(13)15-10(4-2)16-9(14)6-5-7(11)12;/h3,5-6,10H,1,4H2,2H3,(H,11,12);1H3
InChIKeyHFOWRFQSXHWRMA-UHFFFAOYSA-N
XLogP0.80
TPSA124.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-prop-2-enoyloxypropyl but-2-enoate
CID 141048851
(Z)-4-oxo-4-(4-oxohex-5-en-3-yloxy)but-2-enoic acid
CID 174452543
4-oxo-4-(2-prop-2-enoyloxybutoxy)but-2-enoic acid
CID 91078384
1-(3-prop-2-enoyloxypropanoyloxy)propyl 3-prop-2-enoyloxypropanoate
CID 141139958
[(1S)-1-hydroxypropyl] prop-2-enoate
CID 88739010
1-[bis(2-methylpropyl)silyloxy]propyl prop-2-enoate
CID 175454152
(E)-4-(4-methylhexan-2-yloxy)-4-oxobut-2-enoic acid
CID 150811634
(Z)-but-2-enedioic acid;bis(methyl prop-2-enoate)
CID 174373219
CID 172734708
CID 172734708
1-tris(prop-1-en-2-yloxy)silyloxypropyl prop-2-enoate
CID 18477240
CID 177132586
CID 177132586
(Z)-but-2-enedioic acid;1-isocyanatopropan-2-yl prop-2-enoate
CID 174744640

Frequently Asked Questions

What is the IUPAC name of azane;4-oxo-4-(1-prop-2-enoyloxypropoxy)but-2-enoic acid?
The IUPAC name of azane;4-oxo-4-(1-prop-2-enoyloxypropoxy)but-2-enoic acid (CID 173170823) is azane;4-oxo-4-(1-prop-2-enoyloxypropoxy)but-2-enoic acid.
What is the SMILES notation for azane;4-oxo-4-(1-prop-2-enoyloxypropoxy)but-2-enoic acid?
The canonical SMILES for azane;4-oxo-4-(1-prop-2-enoyloxypropoxy)but-2-enoic acid is C=CC(=O)OC(CC)OC(=O)C=CC(=O)O.N.
What is the InChIKey of azane;4-oxo-4-(1-prop-2-enoyloxypropoxy)but-2-enoic acid?
The InChIKey is HFOWRFQSXHWRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O6.H3N/c1-3-8(13)15-10(4-2)16-9(14)6-5-7(11)12;/h3,5-6,10H,1,4H2,2H3,(H,11,12);1H3.
What are the key properties of azane;4-oxo-4-(1-prop-2-enoyloxypropoxy)but-2-enoic acid?
azane;4-oxo-4-(1-prop-2-enoyloxypropoxy)but-2-enoic acid has a molecular weight of 245.23 g/mol, XLogP of 0.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azane;4-oxo-4-(1-prop-2-enoyloxypropoxy)but-2-enoic acid is sourced from PubChem (CID 173170823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).