(1-hydroxy-1-prop-2-enoyloxybutyl) prop-2-enoate

C10H14O5 — CID 54469669

IUPAC(1-hydroxy-1-prop-2-enoyloxybutyl) prop-2-enoate
SMILESC=CC(=O)OC(O)(CCC)OC(=O)C=C
InChIInChI=1S/C10H14O5/c1-4-7-10(13,14-8(11)5-2)15-9(12)6-3/h5-6,13H,2-4,7H2,1H3
InChIKeyXHKLBHNSRZIEJU-UHFFFAOYSA-N
MW214.22 g/mol
LogP0.89
Rot. Bonds6

About (1-hydroxy-1-prop-2-enoyloxybutyl) prop-2-enoate

(1-hydroxy-1-prop-2-enoyloxybutyl) prop-2-enoate (PubChem CID 54469669) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is (1-hydroxy-1-prop-2-enoyloxybutyl) prop-2-enoate.

Molecular Properties

Compound Name(1-hydroxy-1-prop-2-enoyloxybutyl) prop-2-enoate
PubChem CID54469669
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Name(1-hydroxy-1-prop-2-enoyloxybutyl) prop-2-enoate
SMILESC=CC(=O)OC(O)(CCC)OC(=O)C=C
InChIInChI=1S/C10H14O5/c1-4-7-10(13,14-8(11)5-2)15-9(12)6-3/h5-6,13H,2-4,7H2,1H3
InChIKeyXHKLBHNSRZIEJU-UHFFFAOYSA-N
XLogP0.89
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-1-prop-2-enoyloxybutyl) prop-2-enoate?
The IUPAC name of (1-hydroxy-1-prop-2-enoyloxybutyl) prop-2-enoate (CID 54469669) is (1-hydroxy-1-prop-2-enoyloxybutyl) prop-2-enoate.
What is the SMILES notation for (1-hydroxy-1-prop-2-enoyloxybutyl) prop-2-enoate?
The canonical SMILES for (1-hydroxy-1-prop-2-enoyloxybutyl) prop-2-enoate is C=CC(=O)OC(O)(CCC)OC(=O)C=C.
What is the InChIKey of (1-hydroxy-1-prop-2-enoyloxybutyl) prop-2-enoate?
The InChIKey is XHKLBHNSRZIEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O5/c1-4-7-10(13,14-8(11)5-2)15-9(12)6-3/h5-6,13H,2-4,7H2,1H3.
What are the key properties of (1-hydroxy-1-prop-2-enoyloxybutyl) prop-2-enoate?
(1-hydroxy-1-prop-2-enoyloxybutyl) prop-2-enoate has a molecular weight of 214.22 g/mol, XLogP of 0.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-1-prop-2-enoyloxybutyl) prop-2-enoate is sourced from PubChem (CID 54469669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).