(3-hydroxy-4-prop-2-enoyloxybutyl) prop-2-enoate

C10H14O5 — CID 19429002

IUPAC(3-hydroxy-4-prop-2-enoyloxybutyl) prop-2-enoate
SMILESC=CC(=O)OCCC(O)COC(=O)C=C
InChIInChI=1S/C10H14O5/c1-3-9(12)14-6-5-8(11)7-15-10(13)4-2/h3-4,8,11H,1-2,5-7H2
InChIKeySTTUCLLEJROJNB-UHFFFAOYSA-N
MW214.22 g/mol
LogP0.20
Rot. Bonds7

About (3-hydroxy-4-prop-2-enoyloxybutyl) prop-2-enoate

(3-hydroxy-4-prop-2-enoyloxybutyl) prop-2-enoate (PubChem CID 19429002) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is (3-hydroxy-4-prop-2-enoyloxybutyl) prop-2-enoate.

Molecular Properties

Compound Name(3-hydroxy-4-prop-2-enoyloxybutyl) prop-2-enoate
PubChem CID19429002
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Name(3-hydroxy-4-prop-2-enoyloxybutyl) prop-2-enoate
SMILESC=CC(=O)OCCC(O)COC(=O)C=C
InChIInChI=1S/C10H14O5/c1-3-9(12)14-6-5-8(11)7-15-10(13)4-2/h3-4,8,11H,1-2,5-7H2
InChIKeySTTUCLLEJROJNB-UHFFFAOYSA-N
XLogP0.20
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 50.20
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 (3-hydroxy-4-prop-2-enoyloxybutyl) prop-2-enoate?
The IUPAC name of (3-hydroxy-4-prop-2-enoyloxybutyl) prop-2-enoate (CID 19429002) is (3-hydroxy-4-prop-2-enoyloxybutyl) prop-2-enoate.
What is the SMILES notation for (3-hydroxy-4-prop-2-enoyloxybutyl) prop-2-enoate?
The canonical SMILES for (3-hydroxy-4-prop-2-enoyloxybutyl) prop-2-enoate is C=CC(=O)OCCC(O)COC(=O)C=C.
What is the InChIKey of (3-hydroxy-4-prop-2-enoyloxybutyl) prop-2-enoate?
The InChIKey is STTUCLLEJROJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O5/c1-3-9(12)14-6-5-8(11)7-15-10(13)4-2/h3-4,8,11H,1-2,5-7H2.
What are the key properties of (3-hydroxy-4-prop-2-enoyloxybutyl) prop-2-enoate?
(3-hydroxy-4-prop-2-enoyloxybutyl) prop-2-enoate has a molecular weight of 214.22 g/mol, XLogP of 0.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-4-prop-2-enoyloxybutyl) prop-2-enoate is sourced from PubChem (CID 19429002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).