1-prop-2-enoyloxybutan-2-yl 4-hydroxy-2-methylidenebutanoate

C12H18O5 — CID 57024223

IUPAC1-prop-2-enoyloxybutan-2-yl 4-hydroxy-2-methylidenebutanoate
SMILESC=CC(=O)OCC(CC)OC(=O)C(=C)CCO
InChIInChI=1S/C12H18O5/c1-4-10(8-16-11(14)5-2)17-12(15)9(3)6-7-13/h5,10,13H,2-4,6-8H2,1H3
InChIKeyNOTARJYRFKMHLM-UHFFFAOYSA-N
MW242.27 g/mol
LogP0.98
Rot. Bonds8

About 1-prop-2-enoyloxybutan-2-yl 4-hydroxy-2-methylidenebutanoate

1-prop-2-enoyloxybutan-2-yl 4-hydroxy-2-methylidenebutanoate (PubChem CID 57024223) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is 1-prop-2-enoyloxybutan-2-yl 4-hydroxy-2-methylidenebutanoate.

Molecular Properties

Compound Name1-prop-2-enoyloxybutan-2-yl 4-hydroxy-2-methylidenebutanoate
PubChem CID57024223
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name1-prop-2-enoyloxybutan-2-yl 4-hydroxy-2-methylidenebutanoate
SMILESC=CC(=O)OCC(CC)OC(=O)C(=C)CCO
InChIInChI=1S/C12H18O5/c1-4-10(8-16-11(14)5-2)17-12(15)9(3)6-7-13/h5,10,13H,2-4,6-8H2,1H3
InChIKeyNOTARJYRFKMHLM-UHFFFAOYSA-N
XLogP0.98
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-prop-2-enoyloxybutan-2-yl 4-hydroxy-2-methylidenebutanoate?
The IUPAC name of 1-prop-2-enoyloxybutan-2-yl 4-hydroxy-2-methylidenebutanoate (CID 57024223) is 1-prop-2-enoyloxybutan-2-yl 4-hydroxy-2-methylidenebutanoate.
What is the SMILES notation for 1-prop-2-enoyloxybutan-2-yl 4-hydroxy-2-methylidenebutanoate?
The canonical SMILES for 1-prop-2-enoyloxybutan-2-yl 4-hydroxy-2-methylidenebutanoate is C=CC(=O)OCC(CC)OC(=O)C(=C)CCO.
What is the InChIKey of 1-prop-2-enoyloxybutan-2-yl 4-hydroxy-2-methylidenebutanoate?
The InChIKey is NOTARJYRFKMHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5/c1-4-10(8-16-11(14)5-2)17-12(15)9(3)6-7-13/h5,10,13H,2-4,6-8H2,1H3.
What are the key properties of 1-prop-2-enoyloxybutan-2-yl 4-hydroxy-2-methylidenebutanoate?
1-prop-2-enoyloxybutan-2-yl 4-hydroxy-2-methylidenebutanoate has a molecular weight of 242.27 g/mol, XLogP of 0.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enoyloxybutan-2-yl 4-hydroxy-2-methylidenebutanoate is sourced from PubChem (CID 57024223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).