4-carboxyoxybut-3-enyl 2-methylprop-2-enoate

C9H12O5 — CID 154336976

IUPAC4-carboxyoxybut-3-enyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC=COC(=O)O
InChIInChI=1S/C9H12O5/c1-7(2)8(10)13-5-3-4-6-14-9(11)12/h4,6H,1,3,5H2,2H3,(H,11,12)
InChIKeyOVTLUDLKKUSJCU-UHFFFAOYSA-N
MW200.19 g/mol
LogP1.70
Rot. Bonds5

About 4-carboxyoxybut-3-enyl 2-methylprop-2-enoate

4-carboxyoxybut-3-enyl 2-methylprop-2-enoate (PubChem CID 154336976) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is 4-carboxyoxybut-3-enyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name4-carboxyoxybut-3-enyl 2-methylprop-2-enoate
PubChem CID154336976
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Name4-carboxyoxybut-3-enyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC=COC(=O)O
InChIInChI=1S/C9H12O5/c1-7(2)8(10)13-5-3-4-6-14-9(11)12/h4,6H,1,3,5H2,2H3,(H,11,12)
InChIKeyOVTLUDLKKUSJCU-UHFFFAOYSA-N
XLogP1.70
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-carboxyoxybut-3-enyl 2-methylprop-2-enoate?
The IUPAC name of 4-carboxyoxybut-3-enyl 2-methylprop-2-enoate (CID 154336976) is 4-carboxyoxybut-3-enyl 2-methylprop-2-enoate.
What is the SMILES notation for 4-carboxyoxybut-3-enyl 2-methylprop-2-enoate?
The canonical SMILES for 4-carboxyoxybut-3-enyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCC=COC(=O)O.
What is the InChIKey of 4-carboxyoxybut-3-enyl 2-methylprop-2-enoate?
The InChIKey is OVTLUDLKKUSJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O5/c1-7(2)8(10)13-5-3-4-6-14-9(11)12/h4,6H,1,3,5H2,2H3,(H,11,12).
What are the key properties of 4-carboxyoxybut-3-enyl 2-methylprop-2-enoate?
4-carboxyoxybut-3-enyl 2-methylprop-2-enoate has a molecular weight of 200.19 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carboxyoxybut-3-enyl 2-methylprop-2-enoate is sourced from PubChem (CID 154336976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).